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ASINEX-ZINC04411521

 MMsINC code: MMs00333541
Type: Neutral
Formula: C15H21NO4
SMILES:   O(CC(C)C)c1ccc(cc1)C(CC(=O)NC)C(O)=O
InChI:   InChI=1/C15H21NO4/c1-10(2)9-20-12-6-4-11(5-7-12)13(15(18)19)8-14(17)16-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.12593  SlogP: 2.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705982  Sterimol/B1: 2.62524  Sterimol/B2: 3.14593  Sterimol/B3: 4.57076
  Sterimol/B4: 4.85134  Sterimol/L: 17.3755 
 
 Surface and Volume Properties
  Accessible surface: 548.526  Positive charged surface: 402.902  Negative charged surface: 145.623  Volume: 276.25
  Hydrophobic surface: 385.325  Hydrophilic surface: 163.201
 
 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


MMs00333542
ASINEX-ZINC04411521