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NCID-ZINC01746761

 MMsINC code: MMs02360928
Type: Neutral
Formula: C19H21NO3
SMILES:   OC(=O)c1ccc(cc1)-c1ccc(NC(=O)CCC(C)C)cc1
InChI:   InChI=1/C19H21NO3/c1-13(2)3-12-18(21)20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -5.73754  SlogP: 4.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133093  Sterimol/B1: 2.54915  Sterimol/B2: 3.567  Sterimol/B3: 3.65731
  Sterimol/B4: 4.91429  Sterimol/L: 20.8051 
 
 Surface and Volume Properties
  Accessible surface: 591.798  Positive charged surface: 354.445  Negative charged surface: 225.462  Volume: 310.75
  Hydrophobic surface: 408.096  Hydrophilic surface: 183.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02360929
NCID-ZINC01746761