MMsINC Database Search


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MMsINC code: MMs01356665

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NCC(OC)=O

InChI:

InChI=1/C14H18N2O5/c1-16(2)11-6-4-10(5-7-11)14(19)21-9-12(17)15-8-13(18)20-3/h4-7H,8-9H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3036 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.27476	SlogP: 0.1986	Reactive groups: 1

Topological Properties
Globularity: 0.00700436	Sterimol/B1: 2.51321	Sterimol/B2: 2.51388	Sterimol/B3: 3.9116
Sterimol/B4: 4.38808	Sterimol/L: 20.4626

Surface and Volume Properties
Accessible surface: 570.999	Positive charged surface: 425.524	Negative charged surface: 145.475	Volume: 278.75
Hydrophobic surface: 428.576	Hydrophilic surface: 142.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.