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NIH-ZINC02516030

 MMsINC code: MMs02524118
Type: Neutral
Formula: C21H25ClFNO2
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(O)c1ccc(F)cc1
InChI:   InChI=1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.887 g/mol  logS: -4.60434  SlogP: 4.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045111  Sterimol/B1: 2.59054  Sterimol/B2: 3.0049  Sterimol/B3: 4.62085
  Sterimol/B4: 4.81179  Sterimol/L: 21.921 
 
 Surface and Volume Properties
  Accessible surface: 650.063  Positive charged surface: 375.677  Negative charged surface: 274.385  Volume: 359.75
  Hydrophobic surface: 584.199  Hydrophilic surface: 65.864
 
 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


MMs02524119
NIH-ZINC02516030