MMsINC Database Search


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MMsINC code: MMs02220331

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

o1c2c(nc1Oc1ccc(cc1)CC(NC(=O)C)C(OCC)=O)cccc2

InChI:

InChI=1/C20H20N2O5/c1-3-25-19(24)17(21-13(2)23)12-14-8-10-15(11-9-14)26-20-22-16-6-4-5-7-18(16)27-20/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9634 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -5.34968	SlogP: 3.23037	Reactive groups: 0

Topological Properties
Globularity: 0.0577034	Sterimol/B1: 2.22093	Sterimol/B2: 3.94883	Sterimol/B3: 4.08356
Sterimol/B4: 8.71243	Sterimol/L: 20.0774

Surface and Volume Properties
Accessible surface: 654.848	Positive charged surface: 407.06	Negative charged surface: 247.788	Volume: 347.125
Hydrophobic surface: 522.463	Hydrophilic surface: 132.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.