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MAYBRIDGE-ZINC02144207

 MMsINC code: MMs02158381
Type: Neutral
Formula: C16H24N2O3
SMILES:   OC(=O)C(NC(=O)NCCCCCC)Cc1ccccc1
InChI:   InChI=1/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.50418  SlogP: 2.56177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465281  Sterimol/B1: 3.18331  Sterimol/B2: 3.75108  Sterimol/B3: 5.22732
  Sterimol/B4: 6.59818  Sterimol/L: 17.1292 
 
 Surface and Volume Properties
  Accessible surface: 596.816  Positive charged surface: 406.054  Negative charged surface: 190.761  Volume: 302.75
  Hydrophobic surface: 436.29  Hydrophilic surface: 160.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02158382
MAYBRIDGE-ZINC02144207