MMsINC Database Search


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MMsINC code: MMs00694391

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CCCC(=O)Nc2ccccc2C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-27-20(26)15-9-4-5-10-16(15)21-17(23)11-6-12-22-18(24)13-7-2-3-8-14(13)19(22)25/h2-5,7-10H,6,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5649 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.39658	SlogP: 2.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0435386	Sterimol/B1: 2.04335	Sterimol/B2: 3.51221	Sterimol/B3: 4.44262
Sterimol/B4: 8.50279	Sterimol/L: 19.2446

Surface and Volume Properties
Accessible surface: 640.143	Positive charged surface: 404.163	Negative charged surface: 235.98	Volume: 337.125
Hydrophobic surface: 500.281	Hydrophilic surface: 139.862

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.