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ENAMINE-ZINC03429359

 MMsINC code: MMs01436579
Type: Neutral
Formula: C15H23N2O3+
SMILES:   OC(C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)C)CO
InChI:   InChI=1/C15H22N2O3/c1-12(19)13-2-4-14(5-3-13)17-8-6-16(7-9-17)10-15(20)11-18/h2-5,15,18,20H,6-11H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -1.24182  SlogP: -1.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358101  Sterimol/B1: 2.60557  Sterimol/B2: 3.14316  Sterimol/B3: 3.68707
  Sterimol/B4: 4.70653  Sterimol/L: 18.6301 
 
 Surface and Volume Properties
  Accessible surface: 538.546  Positive charged surface: 402.435  Negative charged surface: 136.111  Volume: 281.75
  Hydrophobic surface: 388.354  Hydrophilic surface: 150.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01436580
ENAMINE-ZINC03429359