MMsINC Database Search


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MMsINC code: MMs02891572

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cc2[nH]ccc2cc1O

InChI:

InChI=1/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6921 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.36321	SlogP: 1.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0179687	Sterimol/B1: 2.34242	Sterimol/B2: 2.40437	Sterimol/B3: 2.85192
Sterimol/B4: 5.56436	Sterimol/L: 11.3114

Surface and Volume Properties
Accessible surface: 354.372	Positive charged surface: 233.977	Negative charged surface: 114.439	Volume: 155.75
Hydrophobic surface: 244.27	Hydrophilic surface: 110.102

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.