MMsINC Database Search


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MMsINC code: MMs00702444

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO

InChI:

InChI=1/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.422 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.19383	SlogP: 1.4913	Reactive groups: 0

Topological Properties
Globularity: 0.0401381	Sterimol/B1: 2.9254	Sterimol/B2: 3.11636	Sterimol/B3: 3.237
Sterimol/B4: 10.3323	Sterimol/L: 17.183

Surface and Volume Properties
Accessible surface: 641.589	Positive charged surface: 387.552	Negative charged surface: 254.037	Volume: 348.25
Hydrophobic surface: 487.228	Hydrophilic surface: 154.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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.