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ASINEX-ZINC00300231

 MMsINC code: MMs00113549
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)=40.7269 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: 0.0506205  Sterimol/B1: 2.38069  Sterimol/B2: 3.64674  Sterimol/B3: 4.47506
  Sterimol/B4: 4.86286  Sterimol/L: 16.4734 
 
 Surface and Volume Properties
  Accessible surface: 501.135  Positive charged surface: 323.289  Negative charged surface: 177.846  Volume: 260.375
  Hydrophobic surface: 330.207  Hydrophilic surface: 170.928
 
 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


MMs00113550
ASINEX-ZINC00300231