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NCID-ZINC01732446

 MMsINC code: MMs02355196
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N1C(CCC1C)C)CCC
InChI:   InChI=1/C10H19NO/c1-4-5-10(12)11-8(2)6-7-9(11)3/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.58827  SlogP: 2.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999548  Sterimol/B1: 2.65462  Sterimol/B2: 3.42952  Sterimol/B3: 4.36722
  Sterimol/B4: 4.66964  Sterimol/L: 12.105 
 
 Surface and Volume Properties
  Accessible surface: 395.357  Positive charged surface: 296.696  Negative charged surface: 98.6611  Volume: 192.25
  Hydrophobic surface: 313.505  Hydrophilic surface: 81.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.