MMsINC Database Search


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MMsINC code: MMs01565569

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C18H16N2O5/c1-12(21)19-15-9-5-8-14(10-15)18(24)25-11-16(22)20-17(23)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,21)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0379 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.30384	SlogP: 1.7584	Reactive groups: 0

Topological Properties
Globularity: 0.00409002	Sterimol/B1: 2.31363	Sterimol/B2: 2.56634	Sterimol/B3: 2.66541
Sterimol/B4: 7.24952	Sterimol/L: 20.9147

Surface and Volume Properties
Accessible surface: 612.012	Positive charged surface: 342.688	Negative charged surface: 269.324	Volume: 311.625
Hydrophobic surface: 443.002	Hydrophilic surface: 169.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.