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PUBCHEM-ZINC04592159

 MMsINC code: MMs03139010
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C=1CCCCC=1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C16H19NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.32218  SlogP: 2.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142433  Sterimol/B1: 2.78876  Sterimol/B2: 3.21464  Sterimol/B3: 5.2712
  Sterimol/B4: 6.48587  Sterimol/L: 14.2717 
 
 Surface and Volume Properties
  Accessible surface: 512.654  Positive charged surface: 330.65  Negative charged surface: 182.004  Volume: 269.625
  Hydrophobic surface: 398.083  Hydrophilic surface: 114.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03139011
PUBCHEM-ZINC04592159