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NCID-ZINC04416608

 MMsINC code: MMs02386375
Type: Neutral
Formula: C13H14O3
SMILES:   O=C1c2c(CC(C)C1CC(O)=O)cccc2
InChI:   InChI=1/C13H14O3/c1-8-6-9-4-2-3-5-10(9)13(16)11(8)7-12(14)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -2.53834  SlogP: 2.15237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12192  Sterimol/B1: 1.969  Sterimol/B2: 2.42633  Sterimol/B3: 4.72795
  Sterimol/B4: 5.94653  Sterimol/L: 12.7748 
 
 Surface and Volume Properties
  Accessible surface: 406.821  Positive charged surface: 249.411  Negative charged surface: 157.41  Volume: 209.875
  Hydrophobic surface: 279.509  Hydrophilic surface: 127.312
 
 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


MMs02386376
NCID-ZINC04416608