MMsINC Database Search


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MMsINC code: MMs00672204

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)CC(=O)c1ccncc1

InChI:

InChI=1/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5456 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -2.85925	SlogP: 1.7634	Reactive groups: 1

Topological Properties
Globularity: 0.0587497	Sterimol/B1: 2.7114	Sterimol/B2: 3.09338	Sterimol/B3: 4.29684
Sterimol/B4: 9.03315	Sterimol/L: 17.5295

Surface and Volume Properties
Accessible surface: 603.621	Positive charged surface: 398.695	Negative charged surface: 204.926	Volume: 325.125
Hydrophobic surface: 454.488	Hydrophilic surface: 149.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.