MMsINC Database Search


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MMsINC code: MMs02888879

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(=C)C1C(OCCOC(C)C)=O

InChI:

InChI=1/C17H22N2O5/c1-10(2)23-8-9-24-16(21)14-11(3)18-17(22)19-15(14)12-4-6-13(20)7-5-12/h4-7,10,14-15,20H,3,8-9H2,1-2H3,(H2,18,19,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2233 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.68261	SlogP: 1.9397	Reactive groups: 1

Topological Properties
Globularity: 0.113753	Sterimol/B1: 3.16308	Sterimol/B2: 3.41458	Sterimol/B3: 5.43594
Sterimol/B4: 6.78655	Sterimol/L: 16.6589

Surface and Volume Properties
Accessible surface: 604.624	Positive charged surface: 406.708	Negative charged surface: 197.916	Volume: 318.75
Hydrophobic surface: 372.156	Hydrophilic surface: 232.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.