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FDA-ZINC00000163

 MMsINC code: MMs01724741
Type: Neutral
Formula: C16H19ClO2
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.779 g/mol  logS: -5.35822  SlogP: 4.50207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109539  Sterimol/B1: 3.6449  Sterimol/B2: 3.68996  Sterimol/B3: 3.76601
  Sterimol/B4: 5.71452  Sterimol/L: 13.8515 
 
 Surface and Volume Properties
  Accessible surface: 491.417  Positive charged surface: 316.241  Negative charged surface: 175.176  Volume: 265.125
  Hydrophobic surface: 406.653  Hydrophilic surface: 84.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01724742
FDA-ZINC00000163