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PUBCHEM-ZINC03875007

 MMsINC code: MMs03082732
Type: Neutral
Formula: C30H42O5
SMILES:   O1c2c(C(=O)C(C)=C1CCC(C(C(C(\C=C/C=C\C(=C\C)\C)C)C)C)C)c(OC)
cc(OC)c2O
InChI:   InChI=1/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11-,14-12-,18-10+/t19-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.661 g/mol  logS: -10.4713  SlogP: 7.6617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413331  Sterimol/B1: 3.05977  Sterimol/B2: 4.5838  Sterimol/B3: 4.77397
  Sterimol/B4: 5.69261  Sterimol/L: 23.9879 
 
 Surface and Volume Properties
  Accessible surface: 836.854  Positive charged surface: 598.602  Negative charged surface: 238.252  Volume: 505.625
  Hydrophobic surface: 669.058  Hydrophilic surface: 167.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.