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PUBCHEM-ZINC06437735

 MMsINC code: MMs03728227
Type: Neutral
Formula: C18H19ClO4
SMILES:   Clc1cc(ccc1)\C=C(\C(=O)C1CC(CCC1)C)/C(=O)C(O)=O
InChI:   InChI=1/C18H19ClO4/c1-11-4-2-6-13(8-11)16(20)15(17(21)18(22)23)10-12-5-3-7-14(19)9-12/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H,22,23)/b15-10+/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.799 g/mol  logS: -5.63642  SlogP: 3.7725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226716  Sterimol/B1: 2.35567  Sterimol/B2: 2.97681  Sterimol/B3: 4.78742
  Sterimol/B4: 10.2003  Sterimol/L: 12.5259 
 
 Surface and Volume Properties
  Accessible surface: 536.56  Positive charged surface: 292.072  Negative charged surface: 244.489  Volume: 308.375
  Hydrophobic surface: 382.309  Hydrophilic surface: 154.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03728228
PUBCHEM-ZINC06437735