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PUBCHEM-ZINC02020852

 MMsINC code: MMs02856196
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(C(=O)c1ccc(NCCCC)cc1)CC(O)C[NH3+]
InChI:   InChI=1/C14H22N2O3/c1-2-3-8-16-12-6-4-11(5-7-12)14(18)19-10-13(17)9-15/h4-7,13,16-17H,2-3,8-10,15H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.0717  SlogP: 0.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01425  Sterimol/B1: 2.68055  Sterimol/B2: 2.69487  Sterimol/B3: 2.69683
  Sterimol/B4: 6.32145  Sterimol/L: 19.0656 
 
 Surface and Volume Properties
  Accessible surface: 567.422  Positive charged surface: 430.392  Negative charged surface: 137.03  Volume: 277.75
  Hydrophobic surface: 379.18  Hydrophilic surface: 188.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02856195
PUBCHEM-ZINC02020852