MMsINC Database Search


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MMsINC code: MMs01502133

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1c(nc(C(OC(C(=O)Nc2ccccc2OC)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-13-18(23-20(27-13)15-9-5-4-6-10-15)21(25)28-14(2)19(24)22-16-11-7-8-12-17(16)26-3/h4-12,14H,1-3H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.115 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -6.10713	SlogP: 3.84262	Reactive groups: 0

Topological Properties
Globularity: 0.0437843	Sterimol/B1: 2.0545	Sterimol/B2: 2.97298	Sterimol/B3: 5.20573
Sterimol/B4: 9.37286	Sterimol/L: 19.4125

Surface and Volume Properties
Accessible surface: 688.758	Positive charged surface: 428.681	Negative charged surface: 260.077	Volume: 360.125
Hydrophobic surface: 576.732	Hydrophilic surface: 112.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.