MMsINC Database Search


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MMsINC code: MMs01392339

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O=C1N(CC(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C20H20N2O5/c23-17(15-9-21-16-8-4-3-5-12(15)16)11-27-18(24)10-22-19(25)13-6-1-2-7-14(13)20(22)26/h3-5,8-9,13-14,21H,1-2,6-7,10-11H2/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0926 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.08637	SlogP: 2.069	Reactive groups: 1

Topological Properties
Globularity: 0.0309444	Sterimol/B1: 2.46817	Sterimol/B2: 3.51765	Sterimol/B3: 4.46692
Sterimol/B4: 5.86663	Sterimol/L: 20.3806

Surface and Volume Properties
Accessible surface: 622.093	Positive charged surface: 377.924	Negative charged surface: 238.325	Volume: 335.5
Hydrophobic surface: 442.336	Hydrophilic surface: 179.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.