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PUBCHEM-ZINC05839809

 MMsINC code: MMs03410109
Type: Neutral
Formula: C20H34O2
SMILES:   OC1C2C(CCCC2(C)C)(C)C(CCC(O)(C=C)C)C(C1)=C
InChI:   InChI=1/C20H34O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.92699  SlogP: 4.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208078  Sterimol/B1: 1.969  Sterimol/B2: 4.23061  Sterimol/B3: 5.83847
  Sterimol/B4: 6.80857  Sterimol/L: 14.9135 
 
 Surface and Volume Properties
  Accessible surface: 541.453  Positive charged surface: 372.353  Negative charged surface: 169.1  Volume: 340.125
  Hydrophobic surface: 359.994  Hydrophilic surface: 181.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.