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NCID-ZINC01723843

MMsINC code: MMs02347976

Type: Neutral
Formula: C21H28O2
SMILES:   OC(Cc1ccc(cc1)C)(CC(O)(Cc1ccc(cc1)C)C)C
InChI:   InChI=1/C21H28O2/c1-16-5-9-18(10-6-16)13-20(3,22)15-21(4,23)14-19-11-7-17(2)8-12-19/h5-12,22-23H,13-15H2,1-4H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.64823  SlogP: 3.98068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809663  Sterimol/B1: 2.11017  Sterimol/B2: 3.51446  Sterimol/B3: 4.03746
  Sterimol/B4: 6.99078  Sterimol/L: 18.1311 
 
 Surface and Volume Properties
  Accessible surface: 591.472  Positive charged surface: 361.384  Negative charged surface: 230.088  Volume: 337
  Hydrophobic surface: 527.239  Hydrophilic surface: 64.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.