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ENAMINE-ZINC03321698

 MMsINC code: MMs01370524
Type: Neutral
Formula: C21H25NO6
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O
InChI:   InChI=1/C21H25NO6/c1-6-26-21(25)18-13(4)19(22-14(18)5)17(23)11-27-20(24)15-7-9-16(10-8-15)28-12(2)3/h7-10,12,22H,6,11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -4.3496  SlogP: 3.63514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182903  Sterimol/B1: 2.20873  Sterimol/B2: 2.56745  Sterimol/B3: 4.94352
  Sterimol/B4: 6.41499  Sterimol/L: 23.381 
 
 Surface and Volume Properties
  Accessible surface: 719.297  Positive charged surface: 453.237  Negative charged surface: 266.06  Volume: 374.75
  Hydrophobic surface: 523.085  Hydrophilic surface: 196.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.