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NCID-ZINC05837006

 MMsINC code: MMs02504812
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC(C2CC3(C(CCC12C)C(=C(C)C)C(=O)C3)C)=C)C
InChI:   InChI=1/C21H32O2/c1-13(2)18-15-8-9-20(5)16(11-19(15,4)12-17(18)22)14(3)7-10-21(20,6)23/h15-16,23H,3,7-12H2,1-2,4-6H3/t15-,16+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.0594  SlogP: 4.8255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149285  Sterimol/B1: 2.44105  Sterimol/B2: 3.18327  Sterimol/B3: 4.36593
  Sterimol/B4: 6.86654  Sterimol/L: 13.8339 
 
 Surface and Volume Properties
  Accessible surface: 512.934  Positive charged surface: 337.504  Negative charged surface: 175.43  Volume: 332.25
  Hydrophobic surface: 372.286  Hydrophilic surface: 140.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.