MMsINC Database Search


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MMsINC code: MMs02313101

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)CNC(OCc1ccccc1)=O

InChI:

InChI=1/C19H20N2O5/c22-17(11-21-19(24)26-14-16-9-5-2-6-10-16)20-12-18(23)25-13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5904 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.95647	SlogP: 2.3052	Reactive groups: 1

Topological Properties
Globularity: 0.0275949	Sterimol/B1: 2.4066	Sterimol/B2: 3.61744	Sterimol/B3: 3.61938
Sterimol/B4: 5.49005	Sterimol/L: 23.5002

Surface and Volume Properties
Accessible surface: 683.869	Positive charged surface: 417.472	Negative charged surface: 266.397	Volume: 336.125
Hydrophobic surface: 507.336	Hydrophilic surface: 176.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.