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NCID-ZINC04896877

 MMsINC code: MMs02413918
Type: Neutral
Formula: C25H38O4
SMILES:   OC1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(=O)C=C3C2(CC1)C
InChI:   InChI=1/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h14-20,26H,5-13H2,1-4H3/t15-,16-,17-,18+,19-,20+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -5.86093  SlogP: 4.6946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0888852  Sterimol/B1: 2.57734  Sterimol/B2: 4.05642  Sterimol/B3: 4.99541
  Sterimol/B4: 6.57868  Sterimol/L: 19.1769 
 
 Surface and Volume Properties
  Accessible surface: 647.13  Positive charged surface: 483.3  Negative charged surface: 163.83  Volume: 408.625
  Hydrophobic surface: 485.421  Hydrophilic surface: 161.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.