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NCID-ZINC04403985

 MMsINC code: MMs02384995
Type: Neutral
Formula: C20H28O2
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)C)C
InChI:   InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -3.76199  SlogP: 4.1894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164204  Sterimol/B1: 1.969  Sterimol/B2: 3.85715  Sterimol/B3: 4.79413
  Sterimol/B4: 5.61023  Sterimol/L: 13.7947 
 
 Surface and Volume Properties
  Accessible surface: 499.895  Positive charged surface: 341.753  Negative charged surface: 158.142  Volume: 308.375
  Hydrophobic surface: 366.711  Hydrophilic surface: 133.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.