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ACROSORGANICS-ZINC01532418

 MMsINC code: MMs00009011
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.3666  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142772  Sterimol/B1: 2.24986  Sterimol/B2: 3.51227  Sterimol/B3: 3.76126
  Sterimol/B4: 4.8051  Sterimol/L: 12.1081 
 
 Surface and Volume Properties
  Accessible surface: 370.623  Positive charged surface: 237.68  Negative charged surface: 132.943  Volume: 175.125
  Hydrophobic surface: 226.033  Hydrophilic surface: 144.59
 
 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


MMs00009012
ACROSORGANICS-ZINC01532418