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PUBCHEM-ZINC06075806

 MMsINC code: MMs03528598
Type: Ionized
Formula: C22H20NO7-
SMILES:   O1C2=CC(=O)C=CC2=C(C)C(CCC(=O)NC(Cc2ccc(O)cc2)C(=O)[O-])=C1O
InChI:   InChI=1/C22H21NO7/c1-12-16-7-6-15(25)11-19(16)30-22(29)17(12)8-9-20(26)23-18(21(27)28)10-13-2-4-14(24)5-3-13/h2-7,11,18,24,29H,8-10H2,1H3,(H,23,26)(H,27,28)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.402 g/mol  logS: -4.38921  SlogP: 1.08867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704394  Sterimol/B1: 2.46462  Sterimol/B2: 4.50973  Sterimol/B3: 5.18269
  Sterimol/B4: 7.26842  Sterimol/L: 17.7513 
 
 Surface and Volume Properties
  Accessible surface: 654.188  Positive charged surface: 352.207  Negative charged surface: 296.573  Volume: 372
  Hydrophobic surface: 401.668  Hydrophilic surface: 252.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs03528597
PUBCHEM-ZINC06075806