MMsINC Database Search


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MMsINC code: MMs02304347

Type: Neutral
Formula: C₁₁H₈O₃

SMILES:

o1ccc(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C11H8O3/c12-11(13)9-6-7-14-10(9)8-4-2-1-3-5-8/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.987 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -3.34811	SlogP: 2.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0820401	Sterimol/B1: 2.76611	Sterimol/B2: 2.88206	Sterimol/B3: 4.31895
Sterimol/B4: 4.36839	Sterimol/L: 11.4493

Surface and Volume Properties
Accessible surface: 375.82	Positive charged surface: 193.834	Negative charged surface: 181.985	Volume: 175.75
Hydrophobic surface: 282.178	Hydrophilic surface: 93.642

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

MMs02304348
NCID-ZINC01668239