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IBS-ZINC05164209

 MMsINC code: MMs01926643
Type: Neutral
Formula: C19H26N2O4
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C19H26N2O4/c1-3-25-19(23)13-6-8-21(9-7-13)12-18(22)16-11-20-17-5-4-14(24-2)10-15(16)17/h4-5,10-11,13,18,20,22H,3,6-9,12H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -2.43831  SlogP: 2.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360464  Sterimol/B1: 2.57163  Sterimol/B2: 4.22264  Sterimol/B3: 5.38289
  Sterimol/B4: 5.90275  Sterimol/L: 19.2503 
 
 Surface and Volume Properties
  Accessible surface: 641.962  Positive charged surface: 469.251  Negative charged surface: 167.631  Volume: 340.125
  Hydrophobic surface: 488.943  Hydrophilic surface: 153.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01926644
IBS-ZINC05164209