MMsINC Database Search


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MMsINC code: MMs01594516

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

Oc1cc(ccc1C(OCC(=O)N1c2c(NC(=O)CC1C)cccc2)=O)C

InChI:

InChI=1/C20H20N2O5/c1-12-7-8-14(17(23)9-12)20(26)27-11-19(25)22-13(2)10-18(24)21-15-5-3-4-6-16(15)22/h3-9,13,23H,10-11H2,1-2H3,(H,21,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.929 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.32908	SlogP: 2.62132	Reactive groups: 0

Topological Properties
Globularity: 0.0728067	Sterimol/B1: 3.76566	Sterimol/B2: 3.87673	Sterimol/B3: 4.6772
Sterimol/B4: 6.23265	Sterimol/L: 16.4632

Surface and Volume Properties
Accessible surface: 618.327	Positive charged surface: 366.206	Negative charged surface: 252.122	Volume: 342.125
Hydrophobic surface: 428.744	Hydrophilic surface: 189.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.