MMsINC Database Search


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MMsINC code: MMs01482980

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H17NO5/c1-11-6-7-15(22-2)14(8-11)18-16(20)10-23-17(21)12-4-3-5-13(19)9-12/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7741 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.92539	SlogP: 2.50472	Reactive groups: 0

Topological Properties
Globularity: 0.0153668	Sterimol/B1: 1.969	Sterimol/B2: 2.64159	Sterimol/B3: 3.33633
Sterimol/B4: 8.71217	Sterimol/L: 17.4024

Surface and Volume Properties
Accessible surface: 584.504	Positive charged surface: 384.198	Negative charged surface: 200.305	Volume: 295.5
Hydrophobic surface: 448.711	Hydrophilic surface: 135.793

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.