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NCID-ZINC04991450

 MMsINC code: MMs02425238
Type: Neutral
Formula: C18H26O2
SMILES:   OC1CCC2C3C(C45C(C4)(CC3)C(=O)CC5)CCC12C
InChI:   InChI=1/C18H26O2/c1-16-7-5-13-11(12(16)2-3-14(16)19)4-8-18-10-17(13,18)9-6-15(18)20/h11-14,19H,2-10H2,1H3/t11-,12+,13+,14+,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -3.30245  SlogP: 3.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187271  Sterimol/B1: 1.969  Sterimol/B2: 3.69769  Sterimol/B3: 4.85613
  Sterimol/B4: 5.13058  Sterimol/L: 12.9915 
 
 Surface and Volume Properties
  Accessible surface: 461.973  Positive charged surface: 321.395  Negative charged surface: 140.578  Volume: 278.625
  Hydrophobic surface: 343.959  Hydrophilic surface: 118.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.