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NCID-ZINC01708906

 MMsINC code: MMs02336616
Type: Neutral
Formula: C14H20ClNO3
SMILES:   ClCCN(CCO)c1ccc(cc1)CCCC(O)=O
InChI:   InChI=1/C14H20ClNO3/c15-8-9-16(10-11-17)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7,17H,1-3,8-11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.771 g/mol  logS: -2.30304  SlogP: 2.13137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785782  Sterimol/B1: 3.40222  Sterimol/B2: 3.53508  Sterimol/B3: 3.85869
  Sterimol/B4: 6.09557  Sterimol/L: 15.967 
 
 Surface and Volume Properties
  Accessible surface: 539.876  Positive charged surface: 344.859  Negative charged surface: 195.017  Volume: 275.375
  Hydrophobic surface: 312.393  Hydrophilic surface: 227.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02336617
NCID-ZINC01708906