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FDA-ZINC00000163

 MMsINC code: MMs01724742
Type: Ionized
Formula: C16H18ClO2-
SMILES:   Clc1cc2c(cc1C1CCCCC1)CCC2C(=O)[O-]
InChI:   InChI=1/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.771 g/mol  logS: -5.61867  SlogP: 3.16737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107608  Sterimol/B1: 3.57533  Sterimol/B2: 3.71183  Sterimol/B3: 3.78113
  Sterimol/B4: 5.94582  Sterimol/L: 13.7372 
 
 Surface and Volume Properties
  Accessible surface: 485.049  Positive charged surface: 297.044  Negative charged surface: 188.004  Volume: 264.25
  Hydrophobic surface: 407.204  Hydrophilic surface: 77.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01724741
FDA-ZINC00000163