MMsINC Database Search


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MMsINC code: MMs02880734

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C17H22N2O5/c1-12(16(21)23-2)18-15(20)14-9-6-10-19(14)17(22)24-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,20)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5746 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.96217	SlogP: 1.7317	Reactive groups: 0

Topological Properties
Globularity: 0.046036	Sterimol/B1: 2.28582	Sterimol/B2: 3.03849	Sterimol/B3: 4.25625
Sterimol/B4: 7.99571	Sterimol/L: 19.5431

Surface and Volume Properties
Accessible surface: 627.922	Positive charged surface: 441.808	Negative charged surface: 186.114	Volume: 321
Hydrophobic surface: 515.524	Hydrophilic surface: 112.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.