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NCID-ZINC04721063

 MMsINC code: MMs02396890
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(=O)C3(CC2)C)C1)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-16,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.8885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261216  Sterimol/B1: 2.13404  Sterimol/B2: 4.20111  Sterimol/B3: 5.75562
  Sterimol/B4: 6.60686  Sterimol/L: 12.6234 
 
 Surface and Volume Properties
  Accessible surface: 495.331  Positive charged surface: 354.261  Negative charged surface: 141.071  Volume: 305
  Hydrophobic surface: 331.383  Hydrophilic surface: 163.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.