MMsINC Database Search


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MMsINC code: MMs00603864

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

Oc1ccc(cc1)-c1[nH+]cccc1[O-]

InChI:

InChI=1/C11H9NO2/c13-9-5-3-8(4-6-9)11-10(14)2-1-7-12-11/h1-7,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4926 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.03408	SlogP: 2.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0419325	Sterimol/B1: 2.51317	Sterimol/B2: 3.12515	Sterimol/B3: 3.44734
Sterimol/B4: 4.43803	Sterimol/L: 12.6752

Surface and Volume Properties
Accessible surface: 377.763	Positive charged surface: 216.904	Negative charged surface: 158.632	Volume: 177.75
Hydrophobic surface: 255.827	Hydrophilic surface: 121.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.