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NCID-ZINC01674287

 MMsINC code: MMs02309914
Type: Neutral
Formula: C10H16NO2+
SMILES:   OC(=O)C=1C2[N+](C(CC=1)CC2)(C)C
InChI:   InChI=1/C10H15NO2/c1-11(2)7-3-5-8(10(12)13)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/p+1/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.45244  SlogP: 1.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.531206  Sterimol/B1: 2.24931  Sterimol/B2: 3.33793  Sterimol/B3: 4.65356
  Sterimol/B4: 5.45168  Sterimol/L: 9.74556 
 
 Surface and Volume Properties
  Accessible surface: 359.792  Positive charged surface: 279.581  Negative charged surface: 80.2107  Volume: 181.75
  Hydrophobic surface: 227.887  Hydrophilic surface: 131.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02309915
NCID-ZINC01674287