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ENAMINE-ZINC07062810

 MMsINC code: MMs01722080
Type: Neutral
Formula: C20H17NO6
SMILES:   O(C(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H17NO6/c1-26-20(25)13-8-10-14(11-9-13)27-17(22)7-4-12-21-18(23)15-5-2-3-6-16(15)19(21)24/h2-3,5-6,8-11H,4,7,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.54065  SlogP: 2.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502035  Sterimol/B1: 2.52675  Sterimol/B2: 3.48496  Sterimol/B3: 4.63403
  Sterimol/B4: 6.14697  Sterimol/L: 20.5571 
 
 Surface and Volume Properties
  Accessible surface: 647.125  Positive charged surface: 397.884  Negative charged surface: 249.241  Volume: 335.25
  Hydrophobic surface: 494.332  Hydrophilic surface: 152.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.