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NCID-ZINC01733993

MMsINC code: MMs02356383

Type: Neutral
Formula: C15H18O2
SMILES:   OC(=O)\C(=C\1/CC(CCC/1)C)\c1ccccc1
InChI:   InChI=1/C15H18O2/c1-11-6-5-9-13(10-11)14(15(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17)/b14-13+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -4.47974  SlogP: 3.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138296  Sterimol/B1: 2.1187  Sterimol/B2: 2.80477  Sterimol/B3: 3.80522
  Sterimol/B4: 8.43648  Sterimol/L: 11.7118 
 
 Surface and Volume Properties
  Accessible surface: 458.419  Positive charged surface: 292.807  Negative charged surface: 165.612  Volume: 238.75
  Hydrophobic surface: 352.333  Hydrophilic surface: 106.086
 
 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


MMs02356384
NCID-ZINC01733993