MMsINC Database Search


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MMsINC code: MMs00339825

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1596 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.4682	SlogP: 2.59724	Reactive groups: 1

Topological Properties
Globularity: 0.0176551	Sterimol/B1: 2.10259	Sterimol/B2: 2.51204	Sterimol/B3: 3.66121
Sterimol/B4: 5.21039	Sterimol/L: 11.6226

Surface and Volume Properties
Accessible surface: 377.926	Positive charged surface: 224.289	Negative charged surface: 147.729	Volume: 176.5
Hydrophobic surface: 293.937	Hydrophilic surface: 83.989

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.