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NCID-ZINC05566687

 MMsINC code: MMs02475587
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C(N)CC1CCCC=C1
InChI:   InChI=1/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6,10H2,(H,11,12)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=30.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.11646  SlogP: 1.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154993  Sterimol/B1: 2.70522  Sterimol/B2: 3.06181  Sterimol/B3: 3.63989
  Sterimol/B4: 4.71208  Sterimol/L: 11.4509 
 
 Surface and Volume Properties
  Accessible surface: 374.159  Positive charged surface: 257.911  Negative charged surface: 116.248  Volume: 172.125
  Hydrophobic surface: 202.859  Hydrophilic surface: 171.3
 
 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.