MMsINC Database Search


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MMsINC code: MMs00652471

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)CN1C(=O)c3c(cccc3)C1=O)cccc2

InChI:

InChI=1/C19H16N2O5/c22-17(10-21-18(23)13-5-1-2-6-14(13)19(21)24)20-9-12-11-25-15-7-3-4-8-16(15)26-12/h1-8,12H,9-11H2,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2407 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.15124	SlogP: 1.2388	Reactive groups: 0

Topological Properties
Globularity: 0.0346221	Sterimol/B1: 3.22047	Sterimol/B2: 3.95126	Sterimol/B3: 4.06998
Sterimol/B4: 4.94465	Sterimol/L: 19.8459

Surface and Volume Properties
Accessible surface: 608.377	Positive charged surface: 366.177	Negative charged surface: 242.2	Volume: 318
Hydrophobic surface: 469.363	Hydrophilic surface: 139.014

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.