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CHEMDIV-ZINC00235786

 MMsINC code: MMs00844899
Type: Neutral
Formula: C7H9NO2
SMILES:   o1cccc1C(=O)C(N)C
InChI:   InChI=1/C7H9NO2/c1-5(8)7(9)6-3-2-4-10-6/h2-5H,8H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -1.45993  SlogP: 0.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858024  Sterimol/B1: 2.33233  Sterimol/B2: 2.46448  Sterimol/B3: 3.56949
  Sterimol/B4: 4.68497  Sterimol/L: 10.4807 
 
 Surface and Volume Properties
  Accessible surface: 323.344  Positive charged surface: 183.523  Negative charged surface: 139.821  Volume: 134.875
  Hydrophobic surface: 206.597  Hydrophilic surface: 116.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00844900
CHEMDIV-ZINC00235786