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ASINEX-ZINC00300237

 MMsINC code: MMs00113553
Type: Neutral
Formula: C15H19NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C15H19NO3/c1-3-10(2)11-4-6-13(7-5-11)16-9-12(15(18)19)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -3.28364  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504729  Sterimol/B1: 2.4286  Sterimol/B2: 3.82192  Sterimol/B3: 4.33762
  Sterimol/B4: 4.77605  Sterimol/L: 16.528 
 
 Surface and Volume Properties
  Accessible surface: 500.28  Positive charged surface: 321.948  Negative charged surface: 178.332  Volume: 258
  Hydrophobic surface: 330.671  Hydrophilic surface: 169.609
 
 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


MMs00113554
ASINEX-ZINC00300237