MMsINC Database Search


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MMsINC code: MMs01735719

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O1c2c(OC1)cc1[nH]ccc1c2

InChI:

InChI=1/C9H7NO2/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5576 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.62988	SlogP: 1.8966	Reactive groups: 0

Topological Properties
Globularity: 0.0159374	Sterimol/B1: 2.30414	Sterimol/B2: 2.65395	Sterimol/B3: 2.86551
Sterimol/B4: 5.05543	Sterimol/L: 11.6224

Surface and Volume Properties
Accessible surface: 334.011	Positive charged surface: 200.534	Negative charged surface: 128.464	Volume: 146.125
Hydrophobic surface: 223.125	Hydrophilic surface: 110.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.