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SIAL-ZINC00397909

 MMsINC code: MMs03912397
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C13H17NO3/c1-9-6-7-11(8-10(9)2)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.49626  SlogP: 2.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227031  Sterimol/B1: 2.61061  Sterimol/B2: 2.73118  Sterimol/B3: 3.01021
  Sterimol/B4: 5.18217  Sterimol/L: 16.4259 
 
 Surface and Volume Properties
  Accessible surface: 490.245  Positive charged surface: 315.181  Negative charged surface: 175.064  Volume: 233.75
  Hydrophobic surface: 347.622  Hydrophilic surface: 142.623
 
 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


MMs03912398
SIAL-ZINC00397909