MMsINC Database Search


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MMsINC code: MMs03412684

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)(Cc1[nH+]cc([O-])cc1)C)CC

InChI:

InChI=1/C18H20N2O4/c1-3-24-17(23)18(2,11-14-9-10-15(21)12-19-14)20-16(22)13-7-5-4-6-8-13/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4246 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.19186	SlogP: 1.93877	Reactive groups: 0

Topological Properties
Globularity: 0.104644	Sterimol/B1: 2.48157	Sterimol/B2: 3.59372	Sterimol/B3: 3.98162
Sterimol/B4: 8.50825	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 573.451	Positive charged surface: 338.616	Negative charged surface: 234.835	Volume: 314.875
Hydrophobic surface: 428.041	Hydrophilic surface: 145.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.