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NCID-ZINC05639519

 MMsINC code: MMs02481330
Type: Neutral
Formula: C21H28O2
SMILES:   O1C(C#C)C12C1C(C3C(CC1)C1(C(CC(O)CC1)=CC3)C)CC2
InChI:   InChI=1/C21H28O2/c1-3-19-21(23-19)11-9-16-15-5-4-13-12-14(22)8-10-20(13,2)17(15)6-7-18(16)21/h1,4,14-19,22H,5-12H2,2H3/t14-,15+,16-,17+,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.82763  SlogP: 3.69081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15975  Sterimol/B1: 2.35137  Sterimol/B2: 3.1041  Sterimol/B3: 5.57605
  Sterimol/B4: 5.73166  Sterimol/L: 15.6395 
 
 Surface and Volume Properties
  Accessible surface: 536.194  Positive charged surface: 359.256  Negative charged surface: 176.938  Volume: 322.5
  Hydrophobic surface: 449.21  Hydrophilic surface: 86.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.