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PUBCHEM-ZINC05141471

 MMsINC code: MMs03213107
Type: Neutral
Formula: C15H17NO5
SMILES:   O1C(\C=C/C(O)C)C(Nc2ccc(cc2)C(O)=O)CC1=O
InChI:   InChI=1/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2-/t9-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -2.22016  SlogP: 1.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099706  Sterimol/B1: 3.11438  Sterimol/B2: 3.17724  Sterimol/B3: 4.26044
  Sterimol/B4: 7.18598  Sterimol/L: 15.7992 
 
 Surface and Volume Properties
  Accessible surface: 530.721  Positive charged surface: 308.343  Negative charged surface: 222.377  Volume: 268.625
  Hydrophobic surface: 271.633  Hydrophilic surface: 259.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03213108
PUBCHEM-ZINC05141471