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PUBCHEM-ZINC06482245

 MMsINC code: MMs03758594
Type: Neutral
Formula: C14H20ClNO3
SMILES:   ClCCNCC(O)c1ccc(cc1)CCC(OC)=O
InChI:   InChI=1/C14H20ClNO3/c1-19-14(18)7-4-11-2-5-12(6-3-11)13(17)10-16-9-8-15/h2-3,5-6,13,16-17H,4,7-10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.771 g/mol  logS: -2.01324  SlogP: 1.74947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356042  Sterimol/B1: 3.33863  Sterimol/B2: 3.35285  Sterimol/B3: 3.65012
  Sterimol/B4: 3.84029  Sterimol/L: 20.3423 
 
 Surface and Volume Properties
  Accessible surface: 567.017  Positive charged surface: 370.839  Negative charged surface: 196.178  Volume: 275.5
  Hydrophobic surface: 394.169  Hydrophilic surface: 172.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.