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NCID-ZINC01725700

 MMsINC code: MMs02349504
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C(N)CC=1CC=CCC=1
InChI:   InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=33.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.72047  SlogP: 1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940685  Sterimol/B1: 2.39079  Sterimol/B2: 2.62535  Sterimol/B3: 3.44774
  Sterimol/B4: 4.70576  Sterimol/L: 11.8534 
 
 Surface and Volume Properties
  Accessible surface: 369.171  Positive charged surface: 262.926  Negative charged surface: 106.245  Volume: 169.875
  Hydrophobic surface: 184.927  Hydrophilic surface: 184.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.