MMsINC Database Search


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MMsINC code: MMs00081023

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)c1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6221 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.3456	SlogP: 2.3799	Reactive groups: 0

Topological Properties
Globularity: 8.16367e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.53555
Sterimol/B4: 4.60693	Sterimol/L: 12.967

Surface and Volume Properties
Accessible surface: 388.247	Positive charged surface: 191.632	Negative charged surface: 196.615	Volume: 181.25
Hydrophobic surface: 258.191	Hydrophilic surface: 130.056

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00081024
ASINEX-ZINC00135489