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NCID-ZINC01715170

 MMsINC code: MMs02341096
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1CCC(N)(C)C1(C)C
InChI:   InChI=1/C9H17NO2/c1-8(2)6(7(11)12)4-5-9(8,3)10/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=49.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.51912  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420066  Sterimol/B1: 2.22965  Sterimol/B2: 2.49551  Sterimol/B3: 4.45048
  Sterimol/B4: 5.91168  Sterimol/L: 9.91046 
 
 Surface and Volume Properties
  Accessible surface: 349.246  Positive charged surface: 243.817  Negative charged surface: 105.428  Volume: 176.5
  Hydrophobic surface: 185.805  Hydrophilic surface: 163.441
 
 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.