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NCID-ZINC04900130

 MMsINC code: MMs02414736
Type: Neutral
Formula: C23H38O3
SMILES:   OC1CC2=CCC3C4CCC(C(OCCO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H38O3/c1-15(26-13-12-24)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h4,15,17-21,24-25H,5-14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.554 g/mol  logS: -5.41671  SlogP: 4.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836553  Sterimol/B1: 3.51182  Sterimol/B2: 3.58192  Sterimol/B3: 4.13183
  Sterimol/B4: 7.00904  Sterimol/L: 16.3625 
 
 Surface and Volume Properties
  Accessible surface: 596.284  Positive charged surface: 466.975  Negative charged surface: 129.309  Volume: 378.25
  Hydrophobic surface: 447.796  Hydrophilic surface: 148.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.