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ENAMINE-ZINC03442831

 MMsINC code: MMs01445281
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C17H23NO3/c1-12-6-5-8-14(10-12)17(20)21-11-16(19)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -4.08601  SlogP: 2.84672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637066  Sterimol/B1: 2.59182  Sterimol/B2: 3.42106  Sterimol/B3: 4.98148
  Sterimol/B4: 5.10862  Sterimol/L: 17.4296 
 
 Surface and Volume Properties
  Accessible surface: 565.429  Positive charged surface: 374.895  Negative charged surface: 190.534  Volume: 296.625
  Hydrophobic surface: 477.286  Hydrophilic surface: 88.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.