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ENAMINE-ZINC05062692

 MMsINC code: MMs01581336
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(=O)NCC(=O)NC1CCCCC1C)c1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-13-7-5-6-10-15(13)19-16(20)11-18-17(21)12-22-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,18,21)(H,19,20)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.45331  SlogP: 1.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029911  Sterimol/B1: 2.16311  Sterimol/B2: 2.45709  Sterimol/B3: 4.58764
  Sterimol/B4: 6.2141  Sterimol/L: 19.7076 
 
 Surface and Volume Properties
  Accessible surface: 601.002  Positive charged surface: 409.737  Negative charged surface: 191.265  Volume: 307.375
  Hydrophobic surface: 479.406  Hydrophilic surface: 121.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.