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NCID-ZINC04743905

 MMsINC code: MMs02399709
Type: Neutral
Formula: C25H36O
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(CC1)=C1C=CC=C1)CC3)C)C
InChI:   InChI=1/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.562 g/mol  logS: -7.48175  SlogP: 6.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924008  Sterimol/B1: 1.969  Sterimol/B2: 3.86844  Sterimol/B3: 4.87119
  Sterimol/B4: 5.81987  Sterimol/L: 17.2959 
 
 Surface and Volume Properties
  Accessible surface: 589.431  Positive charged surface: 399.483  Negative charged surface: 184.247  Volume: 377.25
  Hydrophobic surface: 510.354  Hydrophilic surface: 79.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.