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CHEMBLOCK-ZINC00255861

 MMsINC code: MMs00503495
Type: Neutral
Formula: C14H14O2
SMILES:   OC(=O)C1(CC1(C)C)C#Cc1ccccc1
InChI:   InChI=1/C14H14O2/c1-13(2)10-14(13,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,10H2,1-2H3,(H,15,16)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -3.49638  SlogP: 2.53901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054243  Sterimol/B1: 2.28542  Sterimol/B2: 3.0243  Sterimol/B3: 3.79062
  Sterimol/B4: 7.10272  Sterimol/L: 13.6621 
 
 Surface and Volume Properties
  Accessible surface: 453.344  Positive charged surface: 259.611  Negative charged surface: 193.733  Volume: 223.875
  Hydrophobic surface: 356.033  Hydrophilic surface: 97.311
 
 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


MMs00503496
CHEMBLOCK-ZINC00255861