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CHEMBLOCK-ZINC02493497

 MMsINC code: MMs00532316
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(=O)C(n1cccc1)CCCC
InChI:   InChI=1/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h4-5,7-9H,2-3,6H2,1H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.27737  SlogP: 2.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119429  Sterimol/B1: 3.01808  Sterimol/B2: 3.55822  Sterimol/B3: 3.59965
  Sterimol/B4: 5.28367  Sterimol/L: 12.891 
 
 Surface and Volume Properties
  Accessible surface: 406.736  Positive charged surface: 263.069  Negative charged surface: 143.668  Volume: 188.25
  Hydrophobic surface: 277.637  Hydrophilic surface: 129.099
 
 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


MMs00532317
CHEMBLOCK-ZINC02493497