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ENAMINE-ZINC04219127

 MMsINC code: MMs01536230
Type: Neutral
Formula: C13H20NO3+
SMILES:   O(C)c1ccc(cc1)C([NH3+])CC(OC(C)C)=O
InChI:   InChI=1/C13H19NO3/c1-9(2)17-13(15)8-12(14)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.0203  SlogP: 1.4154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807969  Sterimol/B1: 2.27563  Sterimol/B2: 3.15024  Sterimol/B3: 4.6342
  Sterimol/B4: 4.93729  Sterimol/L: 16.6443 
 
 Surface and Volume Properties
  Accessible surface: 502.636  Positive charged surface: 378.024  Negative charged surface: 124.612  Volume: 246.875
  Hydrophobic surface: 376.529  Hydrophilic surface: 126.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01536231
ENAMINE-ZINC04219127