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ENAMINE-ZINC04826854

 MMsINC code: MMs01553703
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C(=O)c1ccc(cc1C)C)CC(=O)NC1(CCCCC1)C#N
InChI:   InChI=1/C18H22N2O3/c1-13-6-7-15(14(2)10-13)17(22)23-11-16(21)20-18(12-19)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.73553  SlogP: 2.80292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300724  Sterimol/B1: 2.37675  Sterimol/B2: 3.27818  Sterimol/B3: 4.47569
  Sterimol/B4: 6.40441  Sterimol/L: 18.1162 
 
 Surface and Volume Properties
  Accessible surface: 586.811  Positive charged surface: 380.111  Negative charged surface: 206.7  Volume: 313
  Hydrophobic surface: 474.369  Hydrophilic surface: 112.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.