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PUBCHEM-ZINC04690886

 MMsINC code: MMs03157604
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)CC(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C14H19NO3/c1-10(9-14(17)18)8-13(16)15-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.33489  SlogP: 2.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812053  Sterimol/B1: 2.20759  Sterimol/B2: 3.11042  Sterimol/B3: 4.80046
  Sterimol/B4: 5.36373  Sterimol/L: 16.594 
 
 Surface and Volume Properties
  Accessible surface: 503.824  Positive charged surface: 315.275  Negative charged surface: 188.549  Volume: 253.75
  Hydrophobic surface: 347.56  Hydrophilic surface: 156.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03157605
PUBCHEM-ZINC04690886