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CHEMBRIDGE-ZINC04845111

 MMsINC code: MMs00801424
Type: Neutral
Formula: C19H21NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C19H21NO2/c21-19(16-6-2-1-3-7-16)17-8-10-18(11-9-17)22-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.95834  SlogP: 3.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345745  Sterimol/B1: 2.81787  Sterimol/B2: 2.98495  Sterimol/B3: 3.64562
  Sterimol/B4: 5.9395  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 566.494  Positive charged surface: 382.998  Negative charged surface: 183.496  Volume: 302.125
  Hydrophobic surface: 525.693  Hydrophilic surface: 40.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00801425
CHEMBRIDGE-ZINC04845111