MMsINC Database Search


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MMsINC code: MMs01839602

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1c2c([nH]cc2)ccc1OC

InChI:

InChI=1/C10H11NO2/c1-12-9-4-3-8-7(5-6-11-8)10(9)13-2/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2906 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.77554	SlogP: 2.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0407715	Sterimol/B1: 2.33852	Sterimol/B2: 2.63704	Sterimol/B3: 4.02035
Sterimol/B4: 5.93457	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 380.016	Positive charged surface: 272.628	Negative charged surface: 102.245	Volume: 175.5
Hydrophobic surface: 310.577	Hydrophilic surface: 69.439

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.