MMsINC Database Search


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MMsINC code: MMs01236123

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)Nc2ccc(cc2)C)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-12-7-9-14(10-8-12)21-17(23)11-27-20(26)13(2)22-18(24)15-5-3-4-6-16(15)19(22)25/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0269 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.14046	SlogP: 2.16142	Reactive groups: 0

Topological Properties
Globularity: 0.0300264	Sterimol/B1: 3.33351	Sterimol/B2: 3.49264	Sterimol/B3: 4.00695
Sterimol/B4: 4.73128	Sterimol/L: 21.208

Surface and Volume Properties
Accessible surface: 643.058	Positive charged surface: 371.857	Negative charged surface: 271.201	Volume: 334.75
Hydrophobic surface: 484.371	Hydrophilic surface: 158.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.