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AURORAFEINCHEMIE-ZINC04081881

 MMsINC code: MMs00467087
Type: Neutral
Formula: C29H48O
SMILES:   OC1CC2CC=C3C4CCC(C(\C=C\C(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23-,25-,26+,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.5165  SlogP: 7.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504602  Sterimol/B1: 2.51896  Sterimol/B2: 3.11603  Sterimol/B3: 4.43959
  Sterimol/B4: 7.15648  Sterimol/L: 20.2049 
 
 Surface and Volume Properties
  Accessible surface: 693.645  Positive charged surface: 526.859  Negative charged surface: 166.786  Volume: 461
  Hydrophobic surface: 538.965  Hydrophilic surface: 154.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.