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PUBCHEM-ZINC05750914

 MMsINC code: MMs03370446
Type: Neutral
Formula: C18H28O2
SMILES:   OC1CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C
InChI:   InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.42 g/mol  logS: -3.73481  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156871  Sterimol/B1: 2.05644  Sterimol/B2: 3.33886  Sterimol/B3: 5.15172
  Sterimol/B4: 5.81265  Sterimol/L: 13.9334 
 
 Surface and Volume Properties
  Accessible surface: 487.567  Positive charged surface: 380.342  Negative charged surface: 107.225  Volume: 288.75
  Hydrophobic surface: 366.861  Hydrophilic surface: 120.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.