MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02367337

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1c2c([nH]c(c2)-c2ccc(O)cc2)c(O)cc1

InChI:

InChI=1/C14H11NO3/c16-9-3-1-8(2-4-9)11-7-10-12(17)5-6-13(18)14(10)15-11/h1-7,15-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9172 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.98411	SlogP: 2.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0061471	Sterimol/B1: 2.097	Sterimol/B2: 2.19482	Sterimol/B3: 3.34588
Sterimol/B4: 5.7223	Sterimol/L: 14.3885

Surface and Volume Properties
Accessible surface: 447.739	Positive charged surface: 248.6	Negative charged surface: 193.577	Volume: 222.875
Hydrophobic surface: 281.067	Hydrophilic surface: 166.672

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.