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PUBCHEM-ZINC02008009

 MMsINC code: MMs02847391
Type: Neutral
Formula: C20H17NO5
SMILES:   O1c2c(OC1)cc1n(C(=O)c3ccc(cc3)C)c(C)c(c1c2)CC(O)=O
InChI:   InChI=1/C20H17NO5/c1-11-3-5-13(6-4-11)20(24)21-12(2)14(8-19(22)23)15-7-17-18(9-16(15)21)26-10-25-17/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)=101.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.49728  SlogP: 3.30241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118361  Sterimol/B1: 2.55789  Sterimol/B2: 5.27573  Sterimol/B3: 5.6373
  Sterimol/B4: 6.93538  Sterimol/L: 15.1876 
 
 Surface and Volume Properties
  Accessible surface: 585.142  Positive charged surface: 347.296  Negative charged surface: 235.026  Volume: 322
  Hydrophobic surface: 412.251  Hydrophilic surface: 172.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02847392
PUBCHEM-ZINC02008009