MMsINC Database Search


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MMsINC code: MMs01600471

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccccc1C(OCC(=O)N1c2c(NC(=O)CC1C)cccc2)=O

InChI:

InChI=1/C19H18N2O5/c1-12-10-17(23)20-14-7-3-4-8-15(14)21(12)18(24)11-26-19(25)13-6-2-5-9-16(13)22/h2-9,12,22H,10-11H2,1H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.458 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.85516	SlogP: 2.3129	Reactive groups: 0

Topological Properties
Globularity: 0.0929939	Sterimol/B1: 2.14767	Sterimol/B2: 2.31279	Sterimol/B3: 6.4084
Sterimol/B4: 7.57497	Sterimol/L: 15.4865

Surface and Volume Properties
Accessible surface: 587.801	Positive charged surface: 343.368	Negative charged surface: 244.432	Volume: 322.5
Hydrophobic surface: 398.342	Hydrophilic surface: 189.459

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