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NCID-ZINC01663807

 MMsINC code: MMs02300131
Type: Neutral
Formula: C18H24O3
SMILES:   O(C)c1ccc(cc1)C(OCC1C(C)(C)C1C=C(C)C)=O
InChI:   InChI=1/C18H24O3/c1-12(2)10-15-16(18(15,3)4)11-21-17(19)13-6-8-14(20-5)9-7-13/h6-10,15-16H,11H2,1-5H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -4.81478  SlogP: 4.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136489  Sterimol/B1: 2.29288  Sterimol/B2: 3.18431  Sterimol/B3: 6.03705
  Sterimol/B4: 7.45634  Sterimol/L: 16.0705 
 
 Surface and Volume Properties
  Accessible surface: 584.761  Positive charged surface: 399.969  Negative charged surface: 184.791  Volume: 309.75
  Hydrophobic surface: 535.427  Hydrophilic surface: 49.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.