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PUBCHEM-ZINC03802800

 MMsINC code: MMs03076735
Type: Neutral
Formula: C16H18N2O4
SMILES:   Oc1cc2c(cc1O)CCNC2c1c([O-])c([nH+]cc1CO)C
InChI:   InChI=1/C16H18N2O4/c1-8-16(22)14(10(7-19)6-18-8)15-11-5-13(21)12(20)4-9(11)2-3-17-15/h4-6,15,17,19-22H,2-3,7H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -1.05363  SlogP: 1.45339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392996  Sterimol/B1: 2.15905  Sterimol/B2: 2.8268  Sterimol/B3: 6.65516
  Sterimol/B4: 6.7918  Sterimol/L: 11.885 
 
 Surface and Volume Properties
  Accessible surface: 508.518  Positive charged surface: 375.506  Negative charged surface: 133.012  Volume: 278.25
  Hydrophobic surface: 273.734  Hydrophilic surface: 234.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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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Ions/Tautomers related molecules


MMs03076736
PUBCHEM-ZINC03802800