MMsINC Database Search


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MMsINC code: MMs03448274

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(C(=O)c1ccc(N)cc1O)c1ccccc1OC

InChI:

InChI=1/C14H13NO4/c1-18-12-4-2-3-5-13(12)19-14(17)10-7-6-9(15)8-11(10)16/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2684 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.90825	SlogP: 2.2022	Reactive groups: 0

Topological Properties
Globularity: 0.100977	Sterimol/B1: 2.389	Sterimol/B2: 3.84156	Sterimol/B3: 4.27425
Sterimol/B4: 7.28202	Sterimol/L: 14.8687

Surface and Volume Properties
Accessible surface: 487.945	Positive charged surface: 324.264	Negative charged surface: 163.681	Volume: 241.375
Hydrophobic surface: 358.31	Hydrophilic surface: 129.635

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: no related molecules available.