MMsINC Database Search


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MMsINC code: MMs03950940

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(OCC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1471 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.51294	SlogP: 2.33977	Reactive groups: 0

Topological Properties
Globularity: 0.0775392	Sterimol/B1: 2.29496	Sterimol/B2: 3.88217	Sterimol/B3: 4.0494
Sterimol/B4: 7.22316	Sterimol/L: 18.2686

Surface and Volume Properties
Accessible surface: 585.056	Positive charged surface: 381.401	Negative charged surface: 203.655	Volume: 292.375
Hydrophobic surface: 436.92	Hydrophilic surface: 148.136

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03950941
VITASM-ZINC00452947