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IBS-ZINC02226166

 MMsINC code: MMs01808606
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cccc2)C(=O)COC
InChI:   InChI=1/C18H22N2O4/c1-23-12-17(21)20(11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)19-18(14)22/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3,(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.12902  SlogP: 1.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888042  Sterimol/B1: 2.50312  Sterimol/B2: 2.54176  Sterimol/B3: 5.24153
  Sterimol/B4: 8.69795  Sterimol/L: 15.6466 
 
 Surface and Volume Properties
  Accessible surface: 574.286  Positive charged surface: 422.99  Negative charged surface: 151.295  Volume: 318.25
  Hydrophobic surface: 479.036  Hydrophilic surface: 95.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.