MMsINC Database Search


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MMsINC code: MMs02364340

Type: Neutral
Formula: C₁₇H₂₄N₂O₆

SMILES:

Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NCC(OC)=O

InChI:

InChI=1/C17H24N2O6/c1-17(2,3)25-16(23)19-13(15(22)18-10-14(21)24-4)9-11-5-7-12(20)8-6-11/h5-8,13,20H,9-10H2,1-4H3,(H,18,22)(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9956 kcal/mol

Physical Properties
Molecular Weight: 352.387 g/mol	logS: -2.86972	SlogP: 1.11717	Reactive groups: 1

Topological Properties
Globularity: 0.0516987	Sterimol/B1: 2.11752	Sterimol/B2: 4.02557	Sterimol/B3: 4.59903
Sterimol/B4: 9.25912	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 628.074	Positive charged surface: 435.108	Negative charged surface: 192.966	Volume: 334.25
Hydrophobic surface: 408.453	Hydrophilic surface: 219.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.