MMsINC Database Search


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MMsINC code: MMs01265099

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)N

InChI:

InChI=1/C18H18N2O4/c19-16(21)12-24-18(23)15(11-13-7-3-1-4-8-13)20-17(22)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7642 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.04711	SlogP: 1.05617	Reactive groups: 0

Topological Properties
Globularity: 0.0522518	Sterimol/B1: 2.59769	Sterimol/B2: 3.14552	Sterimol/B3: 3.29404
Sterimol/B4: 9.37615	Sterimol/L: 16.5156

Surface and Volume Properties
Accessible surface: 575.954	Positive charged surface: 345.367	Negative charged surface: 230.587	Volume: 308.25
Hydrophobic surface: 408.803	Hydrophilic surface: 167.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.