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CHEMDIV-ZINC00328221

 MMsINC code: MMs00849486
Type: Neutral
Formula: C13H14O3
SMILES:   O=C1CCC(C(O)=O)(C1C)c1ccccc1
InChI:   InChI=1/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)/t9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -1.81244  SlogP: 2.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242663  Sterimol/B1: 2.28383  Sterimol/B2: 3.88105  Sterimol/B3: 4.93109
  Sterimol/B4: 5.34531  Sterimol/L: 10.8906 
 
 Surface and Volume Properties
  Accessible surface: 398.419  Positive charged surface: 222.64  Negative charged surface: 175.779  Volume: 211.5
  Hydrophobic surface: 282.482  Hydrophilic surface: 115.937
 
 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


MMs00849487
CHEMDIV-ZINC00328221