MMsINC Database Search


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MMsINC code: MMs02890732

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C17H24N2O5/c1-12(2)9-14(16(21)23-3)19-15(20)10-18-17(22)24-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2565 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.74799	SlogP: 1.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0509406	Sterimol/B1: 2.53309	Sterimol/B2: 3.5276	Sterimol/B3: 4.003
Sterimol/B4: 8.5625	Sterimol/L: 18.7688

Surface and Volume Properties
Accessible surface: 658.107	Positive charged surface: 446.198	Negative charged surface: 211.91	Volume: 329
Hydrophobic surface: 477.905	Hydrophilic surface: 180.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.