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NCID-ZINC05065207

MMsINC code: MMs02436640

Type: Ionized
Formula: C19H21O2-
SMILES:   O=C([O-])C1CCCCC1C(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H22O2/c1-13(17-8-4-5-9-18(17)19(20)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-3,6-7,10-13,17-18H,4-5,8-9H2,1H3,(H,20,21)/p-1/t13-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.375 g/mol  logS: -6.11183  SlogP: 3.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219418  Sterimol/B1: 2.20672  Sterimol/B2: 2.44078  Sterimol/B3: 5.91555
  Sterimol/B4: 7.10306  Sterimol/L: 13.4893 
 
 Surface and Volume Properties
  Accessible surface: 508.9  Positive charged surface: 305.982  Negative charged surface: 193.713  Volume: 292
  Hydrophobic surface: 425.273  Hydrophilic surface: 83.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs02436639
NCID-ZINC05065207