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NCID-ZINC04900240

 MMsINC code: MMs02414807
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC=2C(C3C(C4CCC(C(=O)C)C4(CC3)C)CC=2C)(CC1)C
InChI:   InChI=1/C22H34O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h15-19,24H,5-12H2,1-4H3/t15-,16+,17-,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.49866  SlogP: 4.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154858  Sterimol/B1: 2.23268  Sterimol/B2: 3.57118  Sterimol/B3: 4.34709
  Sterimol/B4: 7.10912  Sterimol/L: 14.7318 
 
 Surface and Volume Properties
  Accessible surface: 549.029  Positive charged surface: 404.367  Negative charged surface: 144.662  Volume: 345.25
  Hydrophobic surface: 463.576  Hydrophilic surface: 85.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.