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NCID-ZINC04897462

 MMsINC code: MMs02414491
Type: Neutral
Formula: C25H40O3
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -7.61205  SlogP: 5.5156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786288  Sterimol/B1: 2.9995  Sterimol/B2: 3.66051  Sterimol/B3: 3.71785
  Sterimol/B4: 8.23768  Sterimol/L: 17.6535 
 
 Surface and Volume Properties
  Accessible surface: 638.321  Positive charged surface: 491.198  Negative charged surface: 147.123  Volume: 408
  Hydrophobic surface: 497.569  Hydrophilic surface: 140.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.