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NCID-ZINC01698782

 MMsINC code: MMs02329060
Type: Neutral
Formula: C10H18NO3+
SMILES:   OC1CC2[N+](C(C1)CC2)(CC(O)=O)C
InChI:   InChI=1/C10H17NO3/c1-11(6-10(13)14)7-2-3-8(11)5-9(12)4-7/h7-9,12H,2-6H2,1H3/p+1/t7-,8+,9+,11-

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Potential Energy
Epot(MMFF94)=123.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -0.25611  SlogP: 0.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331508  Sterimol/B1: 1.969  Sterimol/B2: 3.34005  Sterimol/B3: 4.38173
  Sterimol/B4: 5.56066  Sterimol/L: 10.8551 
 
 Surface and Volume Properties
  Accessible surface: 363.095  Positive charged surface: 280.416  Negative charged surface: 82.679  Volume: 188.125
  Hydrophobic surface: 230.111  Hydrophilic surface: 132.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.