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PUBCHEM-ZINC02009214

 MMsINC code: MMs02848144
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CC)c1ccc(cc1)C(OCC[NH2+]CCCC)=O
InChI:   InChI=1/C15H23NO3/c1-3-5-10-16-11-12-19-15(17)13-6-8-14(9-7-13)18-4-2/h6-9,16H,3-5,10-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.93095  SlogP: 1.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481887  Sterimol/B1: 2.19425  Sterimol/B2: 2.5039  Sterimol/B3: 4.11447
  Sterimol/B4: 9.00661  Sterimol/L: 16.3867 
 
 Surface and Volume Properties
  Accessible surface: 585.851  Positive charged surface: 437.511  Negative charged surface: 148.34  Volume: 284
  Hydrophobic surface: 469.629  Hydrophilic surface: 116.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02848143
PUBCHEM-ZINC02009214