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NCID-ZINC01710451

MMsINC code: MMs02337616

Type: Neutral
Formula: C15H15ClO3
SMILES:   ClC=1CC(C(=O)c2ccccc2)(C)C(CC=1)C(O)=O
InChI:   InChI=1/C15H15ClO3/c1-15(13(17)10-5-3-2-4-6-10)9-11(16)7-8-12(15)14(18)19/h2-7,12H,8-9H2,1H3,(H,18,19)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.735 g/mol  logS: -2.64969  SlogP: 3.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276737  Sterimol/B1: 2.27888  Sterimol/B2: 2.81825  Sterimol/B3: 5.66048
  Sterimol/B4: 7.16884  Sterimol/L: 12.6313 
 
 Surface and Volume Properties
  Accessible surface: 463.435  Positive charged surface: 234.644  Negative charged surface: 228.792  Volume: 251.125
  Hydrophobic surface: 346.525  Hydrophilic surface: 116.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02337617
NCID-ZINC01710451