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ACROSORGANICS-ZINC00241533

 MMsINC code: MMs00006537
Type: Neutral
Formula: C13H16O3
SMILES:   O(C)c1ccc(cc1)C1(CCCC1)C(O)=O
InChI:   InChI=1/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.79807  SlogP: 2.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979743  Sterimol/B1: 3.36824  Sterimol/B2: 3.45873  Sterimol/B3: 4.14942
  Sterimol/B4: 4.97465  Sterimol/L: 13.1144 
 
 Surface and Volume Properties
  Accessible surface: 430.466  Positive charged surface: 293.62  Negative charged surface: 136.845  Volume: 219.125
  Hydrophobic surface: 349.343  Hydrophilic surface: 81.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00006538
ACROSORGANICS-ZINC00241533