MMsINC Database Search


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MMsINC code: MMs01525667

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H17NO5/c1-22-15-5-3-2-4-13(15)10-18-16(20)11-23-17(21)12-6-8-14(19)9-7-12/h2-9,19H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3334 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.39551	SlogP: 2.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0488462	Sterimol/B1: 2.2986	Sterimol/B2: 3.10074	Sterimol/B3: 4.55646
Sterimol/B4: 7.13722	Sterimol/L: 19.1061

Surface and Volume Properties
Accessible surface: 591.235	Positive charged surface: 384.949	Negative charged surface: 206.286	Volume: 295.875
Hydrophobic surface: 445.454	Hydrophilic surface: 145.781

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

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.