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PUBCHEM-ZINC04690905

 MMsINC code: MMs03157621
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)CC(CC(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)16-14(17)8-11(3)9-15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -3.568  SlogP: 3.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463359  Sterimol/B1: 2.32724  Sterimol/B2: 2.40892  Sterimol/B3: 4.48428
  Sterimol/B4: 4.94533  Sterimol/L: 17.8157 
 
 Surface and Volume Properties
  Accessible surface: 529.147  Positive charged surface: 352.344  Negative charged surface: 176.803  Volume: 269.75
  Hydrophobic surface: 347.284  Hydrophilic surface: 181.863
 
 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


MMs03157622
PUBCHEM-ZINC04690905