MMsINC Database Search


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MMsINC code: MMs01793421

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)Cc1ncccc1

InChI:

InChI=1/C13H11NO4/c15-9-6-11(17)13(12(18)7-9)10(16)5-8-3-1-2-4-14-8/h1-4,6-7,15,17-18H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.569 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -1.32809	SlogP: 1.62377	Reactive groups: 0

Topological Properties
Globularity: 0.0358432	Sterimol/B1: 2.097	Sterimol/B2: 3.32273	Sterimol/B3: 3.56898
Sterimol/B4: 4.99794	Sterimol/L: 14.7665

Surface and Volume Properties
Accessible surface: 446.611	Positive charged surface: 287.29	Negative charged surface: 159.321	Volume: 217.375
Hydrophobic surface: 289.638	Hydrophilic surface: 156.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.