MMsINC Database Search


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MMsINC code: MMs03251251

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C11H11NO2/c1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.084 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.3699	SlogP: 2.26292	Reactive groups: 0

Topological Properties
Globularity: 0.0410321	Sterimol/B1: 2.42894	Sterimol/B2: 2.88798	Sterimol/B3: 3.20151
Sterimol/B4: 7.00688	Sterimol/L: 11.9786

Surface and Volume Properties
Accessible surface: 402.432	Positive charged surface: 245.276	Negative charged surface: 151.621	Volume: 185.5
Hydrophobic surface: 338.679	Hydrophilic surface: 63.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.