MMsINC Database Search


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MMsINC code: MMs00446108

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OC=1c2c(NC(=O)C=1C)cccc2

InChI:

InChI=1/C10H9NO2/c1-6-9(12)7-4-2-3-5-8(7)11-10(6)13/h2-5H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7087 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.90622	SlogP: 1.9277	Reactive groups: 0

Topological Properties
Globularity: 0.011822	Sterimol/B1: 2.09932	Sterimol/B2: 2.51196	Sterimol/B3: 3.87046
Sterimol/B4: 4.28852	Sterimol/L: 11.0485

Surface and Volume Properties
Accessible surface: 351.649	Positive charged surface: 206.32	Negative charged surface: 145.329	Volume: 164.125
Hydrophobic surface: 251.312	Hydrophilic surface: 100.337

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: no related molecules available.