MMsINC Database Search


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MMsINC code: MMs03442019

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)N(CC(=O)NC(Cc1ccccc1)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C20H22N2O5/c1-22(20(25)27-16-11-7-4-8-12-16)14-18(23)21-17(19(24)26-2)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1267 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.87638	SlogP: 2.01767	Reactive groups: 0

Topological Properties
Globularity: 0.1176	Sterimol/B1: 1.9724	Sterimol/B2: 3.0774	Sterimol/B3: 5.17753
Sterimol/B4: 10.1523	Sterimol/L: 16.6647

Surface and Volume Properties
Accessible surface: 672.03	Positive charged surface: 443.645	Negative charged surface: 228.385	Volume: 359.25
Hydrophobic surface: 589.871	Hydrophilic surface: 82.159

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.