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PUBCHEM-ZINC02005845

 MMsINC code: MMs02846154
Type: Neutral
Formula: C20H17NO6
SMILES:   O1c2c(OC1)cc1n(C(=O)c3ccc(OC)cc3)c(C)c(c1c2)CC(O)=O
InChI:   InChI=1/C20H17NO6/c1-11-14(8-19(22)23)15-7-17-18(27-10-26-17)9-16(15)21(11)20(24)12-3-5-13(25-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.07374  SlogP: 3.00259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146171  Sterimol/B1: 2.12903  Sterimol/B2: 4.2267  Sterimol/B3: 4.31396
  Sterimol/B4: 10.2425  Sterimol/L: 15.5675 
 
 Surface and Volume Properties
  Accessible surface: 601.081  Positive charged surface: 380.501  Negative charged surface: 218.601  Volume: 328.875
  Hydrophobic surface: 415.227  Hydrophilic surface: 185.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02846155
PUBCHEM-ZINC02005845