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NCID-ZINC05104332

 MMsINC code: MMs02440673
Type: Neutral
Formula: C28H36O4
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3/t21-,22-,23+,24+,25-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.592 g/mol  logS: -6.61341  SlogP: 6.1065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771329  Sterimol/B1: 3.51646  Sterimol/B2: 4.80179  Sterimol/B3: 4.96896
  Sterimol/B4: 6.44558  Sterimol/L: 20.8636 
 
 Surface and Volume Properties
  Accessible surface: 709.875  Positive charged surface: 461.564  Negative charged surface: 248.311  Volume: 440.125
  Hydrophobic surface: 599.831  Hydrophilic surface: 110.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.