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IBS-ZINC02136484

 MMsINC code: MMs01793975
Type: Neutral
Formula: C13H22N2O3
SMILES:   OC(=O)C1CCC(CC1)CNC(=O)C1NCCC1
InChI:   InChI=1/C13H22N2O3/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18/h9-11,14H,1-8H2,(H,15,16)(H,17,18)/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -0.867  SlogP: 0.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567135  Sterimol/B1: 2.19326  Sterimol/B2: 3.1248  Sterimol/B3: 4.18182
  Sterimol/B4: 4.49799  Sterimol/L: 16.2306 
 
 Surface and Volume Properties
  Accessible surface: 500.845  Positive charged surface: 380.147  Negative charged surface: 120.698  Volume: 251.875
  Hydrophobic surface: 347.027  Hydrophilic surface: 153.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.