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ENAMINE-ZINC02646762

 MMsINC code: MMs01272697
Type: Neutral
Formula: C14H24NO3+
SMILES:   O(CC(O)C[NH2+]CCCOC)c1ccc(cc1)C
InChI:   InChI=1/C14H23NO3/c1-12-4-6-14(7-5-12)18-11-13(16)10-15-8-3-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.7936  SlogP: 0.33462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194946  Sterimol/B1: 2.59022  Sterimol/B2: 3.25279  Sterimol/B3: 3.64037
  Sterimol/B4: 4.42125  Sterimol/L: 20.4716 
 
 Surface and Volume Properties
  Accessible surface: 568.409  Positive charged surface: 448.173  Negative charged surface: 120.236  Volume: 272.375
  Hydrophobic surface: 493.442  Hydrophilic surface: 74.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01272698
ENAMINE-ZINC02646762