MMsINC Database Search


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MMsINC code: MMs02434471

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O(C(=O)C(NC(=O)c1cc(N(C=O)C)ccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C18H24N2O6/c1-4-25-16(22)10-9-15(18(24)26-5-2)19-17(23)13-7-6-8-14(11-13)20(3)12-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2382 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.07784	SlogP: 1.284	Reactive groups: 1

Topological Properties
Globularity: 0.0642605	Sterimol/B1: 2.07991	Sterimol/B2: 3.37097	Sterimol/B3: 4.82591
Sterimol/B4: 13.0009	Sterimol/L: 16.9975

Surface and Volume Properties
Accessible surface: 678.93	Positive charged surface: 462.002	Negative charged surface: 216.928	Volume: 350.625
Hydrophobic surface: 472.224	Hydrophilic surface: 206.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.