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CHEMDIV-ZINC06900538

 MMsINC code: MMs01058806
Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2c(ccc3OCN(Cc23)c2cc(ccc2)C(O)=O)C(=CC1=O)CCC
InChI:   InChI=1/C21H19NO5/c1-2-4-13-10-19(23)27-20-16(13)7-8-18-17(20)11-22(12-26-18)15-6-3-5-14(9-15)21(24)25/h3,5-10H,2,4,11-12H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.70127  SlogP: 4.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201622  Sterimol/B1: 2.48405  Sterimol/B2: 3.33859  Sterimol/B3: 3.96393
  Sterimol/B4: 6.43794  Sterimol/L: 19.6311 
 
 Surface and Volume Properties
  Accessible surface: 609.817  Positive charged surface: 369.488  Negative charged surface: 240.328  Volume: 338.125
  Hydrophobic surface: 402.339  Hydrophilic surface: 207.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01058807
CHEMDIV-ZINC06900538