MMsINC Database Search


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MMsINC code: MMs02712123

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H20N2O4/c1-3-24-17(21)13-8-10-15(11-9-13)20-18(22)19-12-14-6-4-5-7-16(14)23-2/h4-11H,3,12H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4702 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.95541	SlogP: 3.46	Reactive groups: 0

Topological Properties
Globularity: 0.0332551	Sterimol/B1: 2.57866	Sterimol/B2: 3.92677	Sterimol/B3: 4.08
Sterimol/B4: 5.64306	Sterimol/L: 20.8336

Surface and Volume Properties
Accessible surface: 637.526	Positive charged surface: 431.143	Negative charged surface: 206.383	Volume: 320.25
Hydrophobic surface: 504.981	Hydrophilic surface: 132.545

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.