MMsINC Database Search


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MMsINC code: MMs00005195

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3441 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.15	SlogP: 2.2657	Reactive groups: 0

Topological Properties
Globularity: 6.63452e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09874	Sterimol/B3: 2.48141
Sterimol/B4: 5.91972	Sterimol/L: 13.5729

Surface and Volume Properties
Accessible surface: 387.999	Positive charged surface: 189.523	Negative charged surface: 192.632	Volume: 180.625
Hydrophobic surface: 238.511	Hydrophilic surface: 149.488

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

MMs00005196
ACROSORGANICS-ZINC00155654