MMsINC Database Search


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MMsINC code: MMs00052770

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(ccc1C)-c1ccccc1C(O)=O

InChI:

InChI=1/C12H10O3/c1-8-6-7-11(15-8)9-4-2-3-5-10(9)12(13)14/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5276 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.6615	SlogP: 2.95322	Reactive groups: 0

Topological Properties
Globularity: 0.0584372	Sterimol/B1: 2.37132	Sterimol/B2: 3.72554	Sterimol/B3: 4.53066
Sterimol/B4: 4.80025	Sterimol/L: 12.4556

Surface and Volume Properties
Accessible surface: 403.287	Positive charged surface: 234.705	Negative charged surface: 168.583	Volume: 193
Hydrophobic surface: 320.521	Hydrophilic surface: 82.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00052771
APOLLO-ZINC02525674