MMsINC Database Search


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MMsINC code: MMs00126161

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O1c2c(OCC1C(Oc1cccnc1)=O)cccc2

InChI:

InChI=1/C14H11NO4/c16-14(18-10-4-3-7-15-8-10)13-9-17-11-5-1-2-6-12(11)19-13/h1-8,13H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7144 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.51684	SlogP: 1.827	Reactive groups: 0

Topological Properties
Globularity: 0.0517047	Sterimol/B1: 3.38386	Sterimol/B2: 3.78232	Sterimol/B3: 3.94689
Sterimol/B4: 4.05567	Sterimol/L: 16.2028

Surface and Volume Properties
Accessible surface: 481.407	Positive charged surface: 310.443	Negative charged surface: 170.964	Volume: 232.625
Hydrophobic surface: 412.463	Hydrophilic surface: 68.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.