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ENAMINE-ZINC06937551

 MMsINC code: MMs01713898
Type: Neutral
Formula: C16H25ClNO3+
SMILES:   Clc1ccc(cc1)C(OCC(O)C[NH+]1CC(O)CCC1)C
InChI:   InChI=1/C16H24ClNO3/c1-12(13-4-6-14(17)7-5-13)21-11-16(20)10-18-8-2-3-15(19)9-18/h4-7,12,15-16,19-20H,2-3,8-11H2,1H3/p+1/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.833 g/mol  logS: -2.58338  SlogP: 0.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724714  Sterimol/B1: 2.31168  Sterimol/B2: 2.71713  Sterimol/B3: 4.46932
  Sterimol/B4: 7.45642  Sterimol/L: 17.0602 
 
 Surface and Volume Properties
  Accessible surface: 583.905  Positive charged surface: 394.739  Negative charged surface: 189.166  Volume: 311.625
  Hydrophobic surface: 469.221  Hydrophilic surface: 114.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01713899
ENAMINE-ZINC06937551