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PUBCHEM-ZINC04654662

 MMsINC code: MMs03147228
Type: Ionized
Formula: C17H21NO4
SMILES:   O1c2c3C4(C1CC(O)C=C4)C([O-])C[NH+](Cc3ccc2OC)C
InChI:   InChI=1/C17H20NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19H,7-9H2,1-2H3/q-1/p+1/t11-,13+,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -1.9374  SlogP: 0.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150545  Sterimol/B1: 3.43571  Sterimol/B2: 3.78474  Sterimol/B3: 4.38566
  Sterimol/B4: 7.77491  Sterimol/L: 13.3107 
 
 Surface and Volume Properties
  Accessible surface: 498.22  Positive charged surface: 381.907  Negative charged surface: 116.313  Volume: 288
  Hydrophobic surface: 375.687  Hydrophilic surface: 122.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03147227
PUBCHEM-ZINC04654662