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PUBCHEM-ZINC03678356

 MMsINC code: MMs03039903
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1c(cc(cc1C)C([NH3+])CC(OCC)=O)C
InChI:   InChI=1/C14H21NO3/c1-5-18-13(16)8-12(15)11-6-9(2)14(17-4)10(3)7-11/h6-7,12H,5,8,15H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.01403  SlogP: 1.64374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0815405  Sterimol/B1: 2.28982  Sterimol/B2: 4.71641  Sterimol/B3: 4.86225
  Sterimol/B4: 5.35373  Sterimol/L: 16.9552 
 
 Surface and Volume Properties
  Accessible surface: 524.533  Positive charged surface: 398.538  Negative charged surface: 125.995  Volume: 267.25
  Hydrophobic surface: 411.351  Hydrophilic surface: 113.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03039902
PUBCHEM-ZINC03678356