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NCID-ZINC01595292

 MMsINC code: MMs02249628
Type: Neutral
Formula: C18H24O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC(C)=C(CC1C(O)=O)C
InChI:   InChI=1/C18H24O5/c1-10-6-13(14(18(19)20)7-11(10)2)12-8-15(21-3)17(23-5)16(9-12)22-4/h8-9,13-14H,6-7H2,1-5H3,(H,19,20)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.385 g/mol  logS: -2.59068  SlogP: 3.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209887  Sterimol/B1: 2.21321  Sterimol/B2: 5.08724  Sterimol/B3: 6.34846
  Sterimol/B4: 7.85195  Sterimol/L: 14.9982 
 
 Surface and Volume Properties
  Accessible surface: 568.903  Positive charged surface: 462.402  Negative charged surface: 106.501  Volume: 312.875
  Hydrophobic surface: 473.401  Hydrophilic surface: 95.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02249629
NCID-ZINC01595292