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PUBCHEM-ZINC00207271

 MMsINC code: MMs02639485
Type: Ionized
Formula: C10H15N2O2+
SMILES:   o1cccc1C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C10H14N2O2/c1-11-4-6-12(7-5-11)10(13)9-3-2-8-14-9/h2-3,8H,4-7H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=46.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -1.19893  SlogP: -0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810933  Sterimol/B1: 2.5577  Sterimol/B2: 3.00576  Sterimol/B3: 3.82633
  Sterimol/B4: 4.90548  Sterimol/L: 13.2722 
 
 Surface and Volume Properties
  Accessible surface: 407.544  Positive charged surface: 302.747  Negative charged surface: 104.797  Volume: 195.625
  Hydrophobic surface: 319.084  Hydrophilic surface: 88.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02639484
PUBCHEM-ZINC00207271