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NCID-ZINC03947548

 MMsINC code: MMs02382009
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)C1(C2CCC=3C(CCC(C=3)(C=C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.23934  SlogP: 5.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189995  Sterimol/B1: 2.16436  Sterimol/B2: 3.74153  Sterimol/B3: 4.97791
  Sterimol/B4: 5.6459  Sterimol/L: 14.3221 
 
 Surface and Volume Properties
  Accessible surface: 512.833  Positive charged surface: 348.056  Negative charged surface: 164.777  Volume: 314.25
  Hydrophobic surface: 348.343  Hydrophilic surface: 164.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02382010
NCID-ZINC03947548