MMsINC Database Search


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MMsINC code: MMs02035906

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccc(NC(=O)CC(NCc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C18H20N2O4/c1-24-15-9-7-14(8-10-15)20-17(21)11-16(18(22)23)19-12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6404 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.04995	SlogP: 2.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0631327	Sterimol/B1: 3.32694	Sterimol/B2: 4.11178	Sterimol/B3: 4.69829
Sterimol/B4: 7.87039	Sterimol/L: 16.3607

Surface and Volume Properties
Accessible surface: 607.447	Positive charged surface: 397.982	Negative charged surface: 209.465	Volume: 315.75
Hydrophobic surface: 469.474	Hydrophilic surface: 137.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.