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CHEMSTAR-ZINC04015059

 MMsINC code: MMs01086692
Type: Neutral
Formula: C28H38O4
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C28H38O4/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/h4-8,20-25H,9-17H2,1-3H3/t20-,21-,22+,23-,24+,25+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.608 g/mol  logS: -7.6491  SlogP: 6.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151178  Sterimol/B1: 2.25078  Sterimol/B2: 2.7582  Sterimol/B3: 6.27098
  Sterimol/B4: 8.13766  Sterimol/L: 19.736 
 
 Surface and Volume Properties
  Accessible surface: 696.814  Positive charged surface: 458.92  Negative charged surface: 237.894  Volume: 444.5
  Hydrophobic surface: 601.66  Hydrophilic surface: 95.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.