MMsINC Database Search


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MMsINC code: MMs00020380

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c(cc(C(O)=O)c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4782 kcal/mol

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

Topological Properties
Globularity: 0.00656196	Sterimol/B1: 2.1005	Sterimol/B2: 2.3908	Sterimol/B3: 2.51229
Sterimol/B4: 6.24815	Sterimol/L: 13.0718

Surface and Volume Properties
Accessible surface: 412.059	Positive charged surface: 223.199	Negative charged surface: 188.86	Volume: 193.5
Hydrophobic surface: 315.019	Hydrophilic surface: 97.04

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

MMs00020381
ALFAAESAR-ZINC00158808