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IBS-ZINC02147266

 MMsINC code: MMs01795236
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NCCCCCC(O)=O)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C20H25NO6/c1-3-14-11-19(24)27-17-12-15(8-9-16(14)17)26-13(2)20(25)21-10-6-4-5-7-18(22)23/h8-9,11-13H,3-7,10H2,1-2H3,(H,21,25)(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -4.64985  SlogP: 2.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238846  Sterimol/B1: 3.36581  Sterimol/B2: 3.52476  Sterimol/B3: 3.92773
  Sterimol/B4: 6.55479  Sterimol/L: 23.2601 
 
 Surface and Volume Properties
  Accessible surface: 683.289  Positive charged surface: 437.542  Negative charged surface: 245.747  Volume: 358.25
  Hydrophobic surface: 428.296  Hydrophilic surface: 254.993
 
 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


MMs01795237
IBS-ZINC02147266