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NCID-ZINC01734012

 MMsINC code: MMs02356417
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)C(C(CC(=O)N(CC)CC)C)c1ccccc1
InChI:   InChI=1/C16H23NO3/c1-4-17(5-2)14(18)11-12(3)15(16(19)20)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3,(H,19,20)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.61022  SlogP: 2.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127516  Sterimol/B1: 3.70387  Sterimol/B2: 4.00957  Sterimol/B3: 4.21733
  Sterimol/B4: 6.00893  Sterimol/L: 13.4423 
 
 Surface and Volume Properties
  Accessible surface: 517.831  Positive charged surface: 342.181  Negative charged surface: 175.65  Volume: 288.125
  Hydrophobic surface: 362.702  Hydrophilic surface: 155.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02356418
NCID-ZINC01734012