MMsINC Database Search


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MMsINC code: MMs01656257

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

o1cccc1C(=O)NCC(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C18H16N2O5/c1-11-17(12-5-2-3-6-13(12)20-11)14(21)10-25-16(22)9-19-18(23)15-7-4-8-24-15/h2-8,20H,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3917 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.39329	SlogP: 2.22522	Reactive groups: 1

Topological Properties
Globularity: 0.044645	Sterimol/B1: 2.18519	Sterimol/B2: 4.06005	Sterimol/B3: 4.30863
Sterimol/B4: 8.40656	Sterimol/L: 19.7621

Surface and Volume Properties
Accessible surface: 618.38	Positive charged surface: 335.629	Negative charged surface: 277.931	Volume: 311.5
Hydrophobic surface: 452.694	Hydrophilic surface: 165.686

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.