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NCID-ZINC01698779

 MMsINC code: MMs02329058
Type: Neutral
Formula: C9H17NO2
SMILES:   OC1CC2N(C(CC2)C1CO)C
InChI:   InChI=1/C9H17NO2/c1-10-6-2-3-8(10)7(5-11)9(12)4-6/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=61.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.06267  SlogP: -0.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311568  Sterimol/B1: 2.5106  Sterimol/B2: 3.01682  Sterimol/B3: 4.00095
  Sterimol/B4: 5.49486  Sterimol/L: 10.5287 
 
 Surface and Volume Properties
  Accessible surface: 351.483  Positive charged surface: 301.086  Negative charged surface: 50.397  Volume: 172.5
  Hydrophobic surface: 272.282  Hydrophilic surface: 79.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02329059
NCID-ZINC01698779