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IBS-ZINC00037423

 MMsINC code: MMs01728563
Type: Neutral
Formula: C15H21NO4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(CC(=O)N)C(O)=O
InChI:   InChI=1/C15H21NO4/c1-10(2)7-8-20-12-5-3-11(4-6-12)13(15(18)19)9-14(16)17/h3-6,10,13H,7-9H2,1-2H3,(H2,16,17)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -3.06059  SlogP: 2.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659038  Sterimol/B1: 3.17221  Sterimol/B2: 3.65559  Sterimol/B3: 4.7418
  Sterimol/B4: 4.83731  Sterimol/L: 17.2417 
 
 Surface and Volume Properties
  Accessible surface: 542.598  Positive charged surface: 373.475  Negative charged surface: 169.124  Volume: 273.375
  Hydrophobic surface: 322.288  Hydrophilic surface: 220.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01728564
IBS-ZINC00037423