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NCID-ZINC06018656

MMsINC code: MMs02517627

Type: Neutral
Formula: C14H17ClO3
SMILES:   ClC1CCCCC1(O)C(C(O)=O)c1ccccc1
InChI:   InChI=1/C14H17ClO3/c15-11-8-4-5-9-14(11,18)12(13(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-12,18H,4-5,8-9H2,(H,16,17)/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.74 g/mol  logS: -2.80897  SlogP: 3.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190577  Sterimol/B1: 3.52502  Sterimol/B2: 3.64054  Sterimol/B3: 4.14944
  Sterimol/B4: 6.27184  Sterimol/L: 12.1999 
 
 Surface and Volume Properties
  Accessible surface: 433.869  Positive charged surface: 280.923  Negative charged surface: 152.946  Volume: 242.625
  Hydrophobic surface: 313.363  Hydrophilic surface: 120.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02517628
NCID-ZINC06018656