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MDPI-ZINC03852263

 MMsINC code: MMs02183781
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)CCCC(C)c1ccccc1
InChI:   InChI=1/C12H16O2/c1-10(6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.84333  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113452  Sterimol/B1: 2.29335  Sterimol/B2: 2.34122  Sterimol/B3: 4.73071
  Sterimol/B4: 4.93954  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 430.752  Positive charged surface: 268.899  Negative charged surface: 161.852  Volume: 204.5
  Hydrophobic surface: 311.156  Hydrophilic surface: 119.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02183782
MDPI-ZINC03852263