MMsINC Database Search


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MMsINC code: MMs02313079

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(OC)=O

InChI:

InChI=1/C16H20N2O5/c1-22-15(20)13-8-5-9-18(13)14(19)10-17-16(21)23-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1065 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.63496	SlogP: 1.3432	Reactive groups: 0

Topological Properties
Globularity: 0.038598	Sterimol/B1: 2.03357	Sterimol/B2: 3.33848	Sterimol/B3: 3.89242
Sterimol/B4: 7.79769	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 607.701	Positive charged surface: 426.683	Negative charged surface: 181.019	Volume: 302.25
Hydrophobic surface: 480.236	Hydrophilic surface: 127.465

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.