MMsINC Database Search


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MMsINC code: MMs02366561

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O=C1N(c2c(C=C1)cccc2)CC(O)=O

InChI:

InChI=1/C11H9NO3/c13-10-6-5-8-3-1-2-4-9(8)12(10)7-11(14)15/h1-6H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0509 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.10504	SlogP: 1.131	Reactive groups: 0

Topological Properties
Globularity: 0.0855908	Sterimol/B1: 2.92204	Sterimol/B2: 3.25091	Sterimol/B3: 3.25457
Sterimol/B4: 6.71224	Sterimol/L: 10.8445

Surface and Volume Properties
Accessible surface: 380.197	Positive charged surface: 202.262	Negative charged surface: 177.934	Volume: 184.375
Hydrophobic surface: 248.177	Hydrophilic surface: 132.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02366562
NCID-ZINC01759560