MMsINC Database Search


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MMsINC code: MMs03442020

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9815 kcal/mol

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

Topological Properties
Globularity: 0.0560288	Sterimol/B1: 2.40008	Sterimol/B2: 2.88245	Sterimol/B3: 4.35761
Sterimol/B4: 10.0073	Sterimol/L: 17.4246

Surface and Volume Properties
Accessible surface: 674.257	Positive charged surface: 445.57	Negative charged surface: 228.688	Volume: 358.25
Hydrophobic surface: 591.354	Hydrophilic surface: 82.903

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.