MMsINC Database Search


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MMsINC code: MMs03547251

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2c(ccc1NO)cccc2

InChI:

InChI=1/C10H9NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,11-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1964 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.42508	SlogP: 2.3465	Reactive groups: 0

Topological Properties
Globularity: 0.00441491	Sterimol/B1: 2.13721	Sterimol/B2: 2.1855	Sterimol/B3: 3.969
Sterimol/B4: 4.41889	Sterimol/L: 12.0684

Surface and Volume Properties
Accessible surface: 361.635	Positive charged surface: 201.43	Negative charged surface: 149.134	Volume: 165.125
Hydrophobic surface: 243.402	Hydrophilic surface: 118.233

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: no related molecules available.