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ENAMINE-ZINC05554994

 MMsINC code: MMs01621068
Type: Neutral
Formula: C19H21NO5
SMILES:   O1c2cc(NC(=O)CCCOc3ccccc3OCC)ccc2OC1
InChI:   InChI=1/C19H21NO5/c1-2-22-15-6-3-4-7-16(15)23-11-5-8-19(21)20-14-9-10-17-18(12-14)25-13-24-17/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.84807  SlogP: 3.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128055  Sterimol/B1: 2.06229  Sterimol/B2: 2.64441  Sterimol/B3: 3.07519
  Sterimol/B4: 8.92111  Sterimol/L: 20.1401 
 
 Surface and Volume Properties
  Accessible surface: 644.823  Positive charged surface: 446.866  Negative charged surface: 197.957  Volume: 327.5
  Hydrophobic surface: 512.473  Hydrophilic surface: 132.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.