MMsINC Database Search


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MMsINC code: MMs01525694

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C17H17NO5/c1-22-15-8-3-2-5-13(15)10-18-16(20)11-23-17(21)12-6-4-7-14(19)9-12/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)=68.7767 kcal/mol

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

Topological Properties
Globularity: 0.0506427	Sterimol/B1: 2.25917	Sterimol/B2: 3.16822	Sterimol/B3: 4.48948
Sterimol/B4: 7.10525	Sterimol/L: 18.6793

Surface and Volume Properties
Accessible surface: 597.374	Positive charged surface: 388.796	Negative charged surface: 208.578	Volume: 297
Hydrophobic surface: 449.609	Hydrophilic surface: 147.765

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.