MMsINC Database Search


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MMsINC code: MMs03131151

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C17H24N2O5/c1-11(2)14(15(20)18-12(3)16(21)23-4)19-17(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3,(H,18,20)(H,19,22)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0969 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.24653	SlogP: 1.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0640224	Sterimol/B1: 2.60564	Sterimol/B2: 2.72778	Sterimol/B3: 4.87221
Sterimol/B4: 7.8303	Sterimol/L: 19.2211

Surface and Volume Properties
Accessible surface: 633.256	Positive charged surface: 425.744	Negative charged surface: 207.512	Volume: 329.375
Hydrophobic surface: 463.393	Hydrophilic surface: 169.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.