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NCID-ZINC04887019

 MMsINC code: MMs02412419
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-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6363 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: 0.483897  Sterimol/B1: 3.19223  Sterimol/B2: 3.32168  Sterimol/B3: 4.60817
  Sterimol/B4: 4.69414  Sterimol/L: 10.5097 
 
 Surface and Volume Properties
  Accessible surface: 362.845  Positive charged surface: 290.674  Negative charged surface: 72.1702  Volume: 191
  Hydrophobic surface: 220.871  Hydrophilic surface: 141.974
 
 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


MMs02412420
NCID-ZINC04887019