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MMsINC code: MMs03392301

Type: Tautomer
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C1\C(=C(\NCCCC(O)=O)/c2ccccc2)\C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C21H18N2O5/c24-16(25)12-7-13-22-18(14-8-3-1-4-9-14)17-19(26)21(28)23(20(17)27)15-10-5-2-6-11-15/h1-6,8-11,22H,7,12-13H2,(H,24,25)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8844 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.54381	SlogP: 1.9946	Reactive groups: 1

Topological Properties
Globularity: 0.0265003	Sterimol/B1: 2.56299	Sterimol/B2: 3.26881	Sterimol/B3: 3.38766
Sterimol/B4: 9.208	Sterimol/L: 19.4213

Surface and Volume Properties
Accessible surface: 629.46	Positive charged surface: 357.786	Negative charged surface: 271.675	Volume: 341.375
Hydrophobic surface: 427.989	Hydrophilic surface: 201.471

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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Parent related molecule:

MMs03392300
PUBCHEM-ZINC05801014