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NCID-ZINC05189163

 MMsINC code: MMs02447185
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(N)C1CCC=CC1
InChI:   InChI=1/C7H11NO/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H2,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=4.83877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.5593  SlogP: 0.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124471  Sterimol/B1: 2.5751  Sterimol/B2: 2.80503  Sterimol/B3: 3.1299
  Sterimol/B4: 4.86787  Sterimol/L: 9.86564 
 
 Surface and Volume Properties
  Accessible surface: 303.194  Positive charged surface: 214.586  Negative charged surface: 88.6081  Volume: 129.75
  Hydrophobic surface: 174.196  Hydrophilic surface: 128.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.