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PUBCHEM-ZINC00712284

 MMsINC code: MMs02732238
Type: Ionized
Formula: C18H25N2O5+
SMILES:   O1CC[NH+](CC1)CC(O)COc1cc2c([nH]cc2CC(OC)=O)cc1
InChI:   InChI=1/C18H24N2O5/c1-23-18(22)8-13-10-19-17-3-2-15(9-16(13)17)25-12-14(21)11-20-4-6-24-7-5-20/h2-3,9-10,14,19,21H,4-8,11-12H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.407 g/mol  logS: -2.1308  SlogP: -0.46183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384922  Sterimol/B1: 2.29708  Sterimol/B2: 2.6413  Sterimol/B3: 3.9785
  Sterimol/B4: 9.71879  Sterimol/L: 17.5095 
 
 Surface and Volume Properties
  Accessible surface: 643.593  Positive charged surface: 507.723  Negative charged surface: 132.597  Volume: 335.625
  Hydrophobic surface: 491.096  Hydrophilic surface: 152.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02732237
PUBCHEM-ZINC00712284