MMsINC Database Search


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MMsINC code: MMs02368413

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

o1c2c(nc1C)cc(OC)cc2C

InChI:

InChI=1/C10H11NO2/c1-6-4-8(12-3)5-9-10(6)13-7(2)11-9/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2175 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.21803	SlogP: 2.45324	Reactive groups: 0

Topological Properties
Globularity: 0.0282496	Sterimol/B1: 2.15708	Sterimol/B2: 2.37731	Sterimol/B3: 2.51169
Sterimol/B4: 6.98198	Sterimol/L: 12.3349

Surface and Volume Properties
Accessible surface: 387.62	Positive charged surface: 270.782	Negative charged surface: 116.837	Volume: 175.75
Hydrophobic surface: 333.113	Hydrophilic surface: 54.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.