MMsINC Database Search


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MMsINC code: MMs00332754

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C19H18N2O5/c1-12-2-4-15-14(8-12)21(19(23)11-26-15)10-18(22)20-13-3-5-16-17(9-13)25-7-6-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.99 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.40015	SlogP: 2.13032	Reactive groups: 0

Topological Properties
Globularity: 0.0857133	Sterimol/B1: 2.05144	Sterimol/B2: 3.56599	Sterimol/B3: 4.30736
Sterimol/B4: 8.79206	Sterimol/L: 15.903

Surface and Volume Properties
Accessible surface: 595.797	Positive charged surface: 404.085	Negative charged surface: 191.712	Volume: 320.5
Hydrophobic surface: 489.631	Hydrophilic surface: 106.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.