MMsINC Database Search


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MMsINC code: MMs02891906

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

o1cccc1-c1[nH]c(cc1)-c1occc1

InChI:

InChI=1/C12H9NO2/c1-3-11(14-7-1)9-5-6-10(13-9)12-4-2-8-15-12/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.659 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -3.75336	SlogP: 3.5347	Reactive groups: 0

Topological Properties
Globularity: 4.40971e-07	Sterimol/B1: 2.09782	Sterimol/B2: 2.09809	Sterimol/B3: 3.64405
Sterimol/B4: 4.19472	Sterimol/L: 14.5148

Surface and Volume Properties
Accessible surface: 407.28	Positive charged surface: 188.96	Negative charged surface: 218.32	Volume: 191.5
Hydrophobic surface: 371.273	Hydrophilic surface: 36.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.