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PUBCHEM-ZINC05378251

 MMsINC code: MMs03251239
Type: Ionized
Formula: C17H21O2-
SMILES:   O=C([O-])\C=C\c1c(C)c(c2c(CCC2(C)C)c1C)C
InChI:   InChI=1/C17H22O2/c1-10-11(2)16-14(8-9-17(16,4)5)12(3)13(10)6-7-15(18)19/h6-7H,8-9H2,1-5H3,(H,18,19)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=61.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.353 g/mol  logS: -5.93377  SlogP: 2.59873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11153  Sterimol/B1: 2.39519  Sterimol/B2: 2.90577  Sterimol/B3: 4.10366
  Sterimol/B4: 7.36094  Sterimol/L: 13.8892 
 
 Surface and Volume Properties
  Accessible surface: 488.954  Positive charged surface: 307.381  Negative charged surface: 181.573  Volume: 274.375
  Hydrophobic surface: 361.154  Hydrophilic surface: 127.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03251238
PUBCHEM-ZINC05378251