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PUBCHEM-ZINC05650717

 MMsINC code: MMs03337036
Type: Neutral
Formula: C25H36O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(C=C(OCC)CC1)=CC3)C)C(=O)C
InChI:   InChI=1/C25H36O4/c1-6-28-19-9-12-23(4)18(15-19)7-8-20-21(23)10-13-24(5)22(20)11-14-25(24,16(2)26)29-17(3)27/h7,15,20-22H,6,8-14H2,1-5H3/t20-,21+,22-,23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -5.49372  SlogP: 5.3704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785511  Sterimol/B1: 4.04549  Sterimol/B2: 4.20571  Sterimol/B3: 4.25364
  Sterimol/B4: 4.54044  Sterimol/L: 19.4987 
 
 Surface and Volume Properties
  Accessible surface: 641.85  Positive charged surface: 441.436  Negative charged surface: 200.415  Volume: 405.375
  Hydrophobic surface: 522.649  Hydrophilic surface: 119.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.