MMsINC Database Search


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MMsINC code: MMs00126163

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O1c2c(OCC1C(Oc1ncccc1)=O)cccc2

InChI:

InChI=1/C14H11NO4/c16-14(19-13-7-3-4-8-15-13)12-9-17-10-5-1-2-6-11(10)18-12/h1-8,12H,9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4668 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.8281	SlogP: 1.827	Reactive groups: 0

Topological Properties
Globularity: 0.0179549	Sterimol/B1: 2.9174	Sterimol/B2: 3.0834	Sterimol/B3: 3.69964
Sterimol/B4: 4.0675	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 480.988	Positive charged surface: 301.084	Negative charged surface: 179.904	Volume: 230.625
Hydrophobic surface: 413.948	Hydrophilic surface: 67.04

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.