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PUBCHEM-ZINC02013603

 MMsINC code: MMs02850655
Type: Ionized
Formula: C13H20NO3+
SMILES:   O(CC)c1ccc(cc1)C(OCC[NH2+]CC)=O
InChI:   InChI=1/C13H19NO3/c1-3-14-9-10-17-13(15)11-5-7-12(8-6-11)16-4-2/h5-8,14H,3-4,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.21396  SlogP: 0.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04671  Sterimol/B1: 2.40352  Sterimol/B2: 2.46999  Sterimol/B3: 4.18012
  Sterimol/B4: 7.78701  Sterimol/L: 15.4828 
 
 Surface and Volume Properties
  Accessible surface: 524.762  Positive charged surface: 384.105  Negative charged surface: 140.657  Volume: 248
  Hydrophobic surface: 406.028  Hydrophilic surface: 118.734
 
 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:


MMs02850654
PUBCHEM-ZINC02013603