MMsINC Database Search


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MMsINC code: MMs01468339

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.307 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.71278	SlogP: 2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0218861	Sterimol/B1: 2.49339	Sterimol/B2: 4.08964	Sterimol/B3: 4.21415
Sterimol/B4: 6.21781	Sterimol/L: 19.4038

Surface and Volume Properties
Accessible surface: 638.517	Positive charged surface: 389.092	Negative charged surface: 249.425	Volume: 343.625
Hydrophobic surface: 448.835	Hydrophilic surface: 189.682

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.