MMsINC Database Search


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MMsINC code: MMs00045240

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

OCc1cc(-n2cccc2)ccc1

InChI:

InChI=1/C11H11NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-8,13H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8636 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.31699	SlogP: 2.236	Reactive groups: 0

Topological Properties
Globularity: 0.0207323	Sterimol/B1: 2.28032	Sterimol/B2: 2.37545	Sterimol/B3: 2.84716
Sterimol/B4: 6.18062	Sterimol/L: 11.9898

Surface and Volume Properties
Accessible surface: 381.224	Positive charged surface: 203.491	Negative charged surface: 177.733	Volume: 179.25
Hydrophobic surface: 281.196	Hydrophilic surface: 100.028

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.