MMsINC Database Search


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MMsINC code: MMs00052787

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(ccc1C(O)=O)-c1ccccc1C

InChI:

InChI=1/C12H10O3/c1-8-4-2-3-5-9(8)10-6-7-11(15-10)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)=42.5699 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.97495	SlogP: 2.95322	Reactive groups: 0

Topological Properties
Globularity: 0.070056	Sterimol/B1: 2.42885	Sterimol/B2: 2.57252	Sterimol/B3: 3.64022
Sterimol/B4: 5.8998	Sterimol/L: 12.9673

Surface and Volume Properties
Accessible surface: 406.085	Positive charged surface: 218.841	Negative charged surface: 187.244	Volume: 192.25
Hydrophobic surface: 299.525	Hydrophilic surface: 106.56

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

MMs00052788
APOLLO-ZINC02525689