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NCID-ZINC02037930

 MMsINC code: MMs02378965
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1CCC(=CC1)C
InChI:   InChI=1/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=3.94553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.60698  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091463  Sterimol/B1: 2.85035  Sterimol/B2: 2.93594  Sterimol/B3: 3.34834
  Sterimol/B4: 3.97417  Sterimol/L: 10.7983 
 
 Surface and Volume Properties
  Accessible surface: 332.371  Positive charged surface: 226.101  Negative charged surface: 106.269  Volume: 143.875
  Hydrophobic surface: 222.322  Hydrophilic surface: 110.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02378966
NCID-ZINC02037930