MMsINC Database Search


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MMsINC code: MMs00802085

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C\1N(c2ccc(cc2)CC)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18N2O5/c1-3-13-6-10-16(11-7-13)23-19(25)17(18(24)22-21(23)27)12-14-4-8-15(9-5-14)20(26)28-2/h4-12H,3H2,1-2H3,(H,22,24,27)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6259 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.89984	SlogP: 2.70197	Reactive groups: 0

Topological Properties
Globularity: 0.0712812	Sterimol/B1: 3.09291	Sterimol/B2: 3.67439	Sterimol/B3: 4.10857
Sterimol/B4: 9.6633	Sterimol/L: 16.0276

Surface and Volume Properties
Accessible surface: 637.736	Positive charged surface: 398.895	Negative charged surface: 238.84	Volume: 345.875
Hydrophobic surface: 451.883	Hydrophilic surface: 185.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.