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PUBCHEM-ZINC03804535

 MMsINC code: MMs03076801
Type: Ionized
Formula: C16H15O7-
SMILES:   O(C(=O)\C=C\c1ccc(O)cc1)C1CC(=CC(O)C1O)C(=O)[O-]
InChI:   InChI=1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.289 g/mol  logS: -2.30786  SlogP: -0.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610896  Sterimol/B1: 2.53005  Sterimol/B2: 4.74288  Sterimol/B3: 4.96821
  Sterimol/B4: 5.18872  Sterimol/L: 17.7153 
 
 Surface and Volume Properties
  Accessible surface: 555.811  Positive charged surface: 300.706  Negative charged surface: 255.104  Volume: 280.875
  Hydrophobic surface: 292.052  Hydrophilic surface: 263.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03076800
PUBCHEM-ZINC03804535