MMsINC Database Search


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MMsINC code: MMs01507185

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1ccc(cc1)C(OC(C(=O)NC(=O)NC)c1ccccc1)=O

InChI:

InChI=1/C17H16N2O5/c1-18-17(23)19-15(21)14(11-5-3-2-4-6-11)24-16(22)12-7-9-13(20)10-8-12/h2-10,14,20H,1H3,(H2,18,19,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7463 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.57366	SlogP: 1.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0900641	Sterimol/B1: 2.49842	Sterimol/B2: 3.86045	Sterimol/B3: 4.00287
Sterimol/B4: 9.00418	Sterimol/L: 17.311

Surface and Volume Properties
Accessible surface: 590.135	Positive charged surface: 362.442	Negative charged surface: 227.693	Volume: 300.875
Hydrophobic surface: 413.01	Hydrophilic surface: 177.125

Pharmacophoric Properties
Hydrogen bond donors: 3	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.