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IBS-ZINC02147697

 MMsINC code: MMs01795292
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(O)=O)c2)C(=CC1=O)CCC
InChI:   InChI=1/C20H25NO6/c1-3-5-7-16(20(24)25)21-18(22)12-26-14-8-9-15-13(6-4-2)10-19(23)27-17(15)11-14/h8-11,16H,3-7,12H2,1-2H3,(H,21,22)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -5.91005  SlogP: 2.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456172  Sterimol/B1: 2.33763  Sterimol/B2: 2.47896  Sterimol/B3: 5.19204
  Sterimol/B4: 8.1946  Sterimol/L: 17.8141 
 
 Surface and Volume Properties
  Accessible surface: 675.089  Positive charged surface: 431.785  Negative charged surface: 243.304  Volume: 358.125
  Hydrophobic surface: 428.891  Hydrophilic surface: 246.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01795293
IBS-ZINC02147697