MMsINC Database Search


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MMsINC code: MMs02181535

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O(C)c1cc2cc(ncc2cc1)C

InChI:

InChI=1/C11H11NO/c1-8-5-10-6-11(13-2)4-3-9(10)7-12-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7415 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.36839	SlogP: 2.55182	Reactive groups: 0

Topological Properties
Globularity: 0.0145082	Sterimol/B1: 2.3764	Sterimol/B2: 2.51204	Sterimol/B3: 3.08674
Sterimol/B4: 5.03586	Sterimol/L: 12.9638

Surface and Volume Properties
Accessible surface: 381.723	Positive charged surface: 262.765	Negative charged surface: 107.775	Volume: 177.625
Hydrophobic surface: 358.741	Hydrophilic surface: 22.982

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.