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NCID-ZINC04805153

 MMsINC code: MMs02409001
Type: Neutral
Formula: C25H36O4
SMILES:   O1C(CCC1=O)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C25H36O4/c1-15(26)28-17-10-12-24(2)16(14-17)4-5-18-19-6-7-21(22-8-9-23(27)29-22)25(19,3)13-11-20(18)24/h4,17-22H,5-14H2,1-3H3/t17-,18+,19-,20-,21+,22+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.40817  SlogP: 5.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216821  Sterimol/B1: 2.22713  Sterimol/B2: 3.93277  Sterimol/B3: 4.56015
  Sterimol/B4: 8.93812  Sterimol/L: 13.0925 
 
 Surface and Volume Properties
  Accessible surface: 625.601  Positive charged surface: 433.867  Negative charged surface: 191.735  Volume: 400.125
  Hydrophobic surface: 492.264  Hydrophilic surface: 133.337
 
 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.