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NCID-ZINC01665166

 MMsINC code: MMs02301330
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1(N)CCCC1C(C)C
InChI:   InChI=1/C9H17NO2/c1-6(2)7-4-3-5-9(7,10)8(11)12/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=68.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.46587  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353794  Sterimol/B1: 2.61854  Sterimol/B2: 3.57305  Sterimol/B3: 3.72618
  Sterimol/B4: 5.99961  Sterimol/L: 9.2511 
 
 Surface and Volume Properties
  Accessible surface: 354.717  Positive charged surface: 256.197  Negative charged surface: 98.5198  Volume: 176
  Hydrophobic surface: 208.994  Hydrophilic surface: 145.723
 
 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.