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KEYORGANICS-ZINC03884386

 MMsINC code: MMs02114321
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)CC(N)C1CCC=CC1
InChI:   InChI=1/C9H15NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7-8H,3-6,10H2,(H,11,12)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.16971  SlogP: 1.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13429  Sterimol/B1: 2.57051  Sterimol/B2: 2.84251  Sterimol/B3: 4.01089
  Sterimol/B4: 4.76611  Sterimol/L: 12.2725 
 
 Surface and Volume Properties
  Accessible surface: 364.063  Positive charged surface: 255.135  Negative charged surface: 108.928  Volume: 171.125
  Hydrophobic surface: 199.675  Hydrophilic surface: 164.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.