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CHEMBLOCK-ZINC00255861

 MMsINC code: MMs00503496
Type: Ionized
Formula: C14H13O2-
SMILES:   O=C([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)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.256 g/mol  logS: -3.75683  SlogP: 1.20431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561339  Sterimol/B1: 2.19812  Sterimol/B2: 3.63804  Sterimol/B3: 3.64094
  Sterimol/B4: 6.70946  Sterimol/L: 13.8749 
 
 Surface and Volume Properties
  Accessible surface: 458.71  Positive charged surface: 236.796  Negative charged surface: 221.914  Volume: 223.375
  Hydrophobic surface: 365.916  Hydrophilic surface: 92.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00503495
CHEMBLOCK-ZINC00255861