MMsINC Database Search


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MMsINC code: MMs00733956

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H18N2O5/c1-3-9-22-18(24)15-8-7-12(11-16(15)19(22)25)17(23)21-14-6-4-5-13(10-14)20(26)27-2/h4-8,10-11H,3,9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8469 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.81543	SlogP: 2.7315	Reactive groups: 0

Topological Properties
Globularity: 0.019144	Sterimol/B1: 2.42894	Sterimol/B2: 3.78537	Sterimol/B3: 3.97016
Sterimol/B4: 5.98434	Sterimol/L: 20.658

Surface and Volume Properties
Accessible surface: 638.473	Positive charged surface: 399.35	Negative charged surface: 239.123	Volume: 337.375
Hydrophobic surface: 460.917	Hydrophilic surface: 177.556

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.