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CHEMBRIDGE-ZINC02877238

 MMsINC code: MMs00732309
Type: Neutral
Formula: C19H21NO3
SMILES:   O(CC=C)c1cc(ccc1)C(=O)NC(C)c1ccc(OC)cc1
InChI:   InChI=1/C19H21NO3/c1-4-12-23-18-7-5-6-16(13-18)19(21)20-14(2)15-8-10-17(22-3)11-9-15/h4-11,13-14H,1,12H2,2-3H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.22311  SlogP: 3.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319842  Sterimol/B1: 2.17519  Sterimol/B2: 2.28884  Sterimol/B3: 4.88641
  Sterimol/B4: 7.03461  Sterimol/L: 20.3025 
 
 Surface and Volume Properties
  Accessible surface: 615.053  Positive charged surface: 379.43  Negative charged surface: 235.623  Volume: 319.5
  Hydrophobic surface: 483.86  Hydrophilic surface: 131.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.