MMsINC Database Search


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MMsINC code: MMs02065974

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1c2c(cc(cc2)C(OC)=O)C2NC(=O)N(C1(C2)C)c1cc(OC)ccc1

InChI:

InChI=1/C20H20N2O5/c1-20-11-16(15-9-12(18(23)26-3)7-8-17(15)27-20)21-19(24)22(20)13-5-4-6-14(10-13)25-2/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1206 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.45521	SlogP: 3.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0880678	Sterimol/B1: 2.40004	Sterimol/B2: 3.09445	Sterimol/B3: 6.12756
Sterimol/B4: 8.21692	Sterimol/L: 16.5407

Surface and Volume Properties
Accessible surface: 600.582	Positive charged surface: 419.201	Negative charged surface: 181.382	Volume: 338.75
Hydrophobic surface: 471.725	Hydrophilic surface: 128.857

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.