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NCID-ZINC01674291

 MMsINC code: MMs02309919
Type: Neutral
Formula: C10H18NO3+
SMILES:   OC1CC2[N+](C(CC2)C1C(O)=O)(C)C
InChI:   InChI=1/C10H17NO3/c1-11(2)6-3-4-7(11)9(10(13)14)8(12)5-6/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: 0.18918  SlogP: 0.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.483635  Sterimol/B1: 2.49709  Sterimol/B2: 2.74824  Sterimol/B3: 5.13708
  Sterimol/B4: 5.43442  Sterimol/L: 10.5124 
 
 Surface and Volume Properties
  Accessible surface: 368.447  Positive charged surface: 295.423  Negative charged surface: 73.0235  Volume: 190.875
  Hydrophobic surface: 224.7  Hydrophilic surface: 143.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02309920
NCID-ZINC01674291