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NCID-ZINC04216512

 MMsINC code: MMs02383245
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(=CCC12C)C1(CC(C)C(=O)C=C1CC3)C)C
InChI:   InChI=1/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -3.96376  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144564  Sterimol/B1: 2.28261  Sterimol/B2: 3.32258  Sterimol/B3: 4.35255
  Sterimol/B4: 6.91924  Sterimol/L: 14.1889 
 
 Surface and Volume Properties
  Accessible surface: 523.473  Positive charged surface: 364.94  Negative charged surface: 158.533  Volume: 326.75
  Hydrophobic surface: 381.497  Hydrophilic surface: 141.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.