MMsINC Database Search


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MMsINC code: MMs00434170

Type: Neutral
Formula: C₁₇H₁₈N₂O₇

SMILES:

O(CC(OCC)=O)c1ccc(cc1)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C17H18N2O7/c1-3-25-15(21)10-26-12-6-4-11(5-7-12)8-13-16(22)19(17(23)18-13)9-14(20)24-2/h4-8H,3,9-10H2,1-2H3,(H,18,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1218 kcal/mol

Physical Properties
Molecular Weight: 362.338 g/mol	logS: -3.56769	SlogP: 0.6942	Reactive groups: 1

Topological Properties
Globularity: 0.0262797	Sterimol/B1: 2.61993	Sterimol/B2: 3.63455	Sterimol/B3: 4.53777
Sterimol/B4: 8.47948	Sterimol/L: 18.2474

Surface and Volume Properties
Accessible surface: 650.401	Positive charged surface: 441.943	Negative charged surface: 208.458	Volume: 321.25
Hydrophobic surface: 431.574	Hydrophilic surface: 218.827

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.