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NCID-ZINC01843253

 MMsINC code: MMs02371099
Type: Neutral
Formula: C17H22O3
SMILES:   O(C)c1ccc(cc1)C=1CCC(C(O)=O)C(C)C=1CC
InChI:   InChI=1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -3.46529  SlogP: 3.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11742  Sterimol/B1: 2.32311  Sterimol/B2: 3.49976  Sterimol/B3: 3.96393
  Sterimol/B4: 6.70863  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 499.74  Positive charged surface: 350.761  Negative charged surface: 148.979  Volume: 279.875
  Hydrophobic surface: 371.356  Hydrophilic surface: 128.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02371100
NCID-ZINC01843253