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MMsINC code: MMs02676395

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OC(=O)c1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3419 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.53819	SlogP: 2.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0150315	Sterimol/B1: 2.10093	Sterimol/B2: 2.12681	Sterimol/B3: 2.51276
Sterimol/B4: 7.55077	Sterimol/L: 11.2103

Surface and Volume Properties
Accessible surface: 361.685	Positive charged surface: 214.195	Negative charged surface: 141.65	Volume: 167.25
Hydrophobic surface: 251.827	Hydrophilic surface: 109.858

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

MMs02676396
PUBCHEM-ZINC00403141