MMsINC Database Search


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MMsINC code: MMs00830123

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O(C)c1ccc(cc1)-c1[nH]ccc1

InChI:

InChI=1/C11H11NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h2-8,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2237 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.27366	SlogP: 2.6903	Reactive groups: 0

Topological Properties
Globularity: 0.00688676	Sterimol/B1: 2.37384	Sterimol/B2: 2.37655	Sterimol/B3: 3.30203
Sterimol/B4: 4.55024	Sterimol/L: 13.5302

Surface and Volume Properties
Accessible surface: 382.779	Positive charged surface: 231.118	Negative charged surface: 151.66	Volume: 178.875
Hydrophobic surface: 319.09	Hydrophilic surface: 63.689

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.