MMsINC Database Search


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MMsINC code: MMs01342884

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C17H17NO5/c1-22-15-8-2-12(3-9-15)10-18-16(20)11-23-17(21)13-4-6-14(19)7-5-13/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)=69.9729 kcal/mol

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

Topological Properties
Globularity: 0.0289719	Sterimol/B1: 2.82177	Sterimol/B2: 2.96908	Sterimol/B3: 4.58316
Sterimol/B4: 4.71777	Sterimol/L: 21.1064

Surface and Volume Properties
Accessible surface: 601.1	Positive charged surface: 388.738	Negative charged surface: 212.363	Volume: 296.625
Hydrophobic surface: 444.931	Hydrophilic surface: 156.169

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.