MMsINC Database Search


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MMsINC code: MMs00007334

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

[O-][n+]1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0714 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.88641	SlogP: 1.987	Reactive groups: 0

Topological Properties
Globularity: 8.71591e-07	Sterimol/B1: 2.09948	Sterimol/B2: 2.10088	Sterimol/B3: 3.63191
Sterimol/B4: 3.63244	Sterimol/L: 12.7794

Surface and Volume Properties
Accessible surface: 366.402	Positive charged surface: 146.963	Negative charged surface: 208.368	Volume: 173.75
Hydrophobic surface: 323.638	Hydrophilic surface: 42.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.