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PUBCHEM-ZINC06891883

 MMsINC code: MMs03892762
Type: Ionized
Formula: C15H26N2O3+2
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)CC([NH3+])C(OCC)=O
InChI:   InChI=1/C15H24N2O3/c1-4-19-15(18)14(16)11-12-5-7-13(8-6-12)20-10-9-17(2)3/h5-8,14H,4,9-11,16H2,1-3H3/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.384 g/mol  logS: -1.74614  SlogP: -1.07403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426423  Sterimol/B1: 1.969  Sterimol/B2: 3.22346  Sterimol/B3: 3.77838
  Sterimol/B4: 6.74874  Sterimol/L: 18.3122 
 
 Surface and Volume Properties
  Accessible surface: 600.784  Positive charged surface: 484.728  Negative charged surface: 116.056  Volume: 300.875
  Hydrophobic surface: 429.334  Hydrophilic surface: 171.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03892761
PUBCHEM-ZINC06891883