MMsINC Database Search


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MMsINC code: MMs01418737

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.068 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.8638	SlogP: 2.4993	Reactive groups: 0

Topological Properties
Globularity: 0.0202334	Sterimol/B1: 1.969	Sterimol/B2: 2.92717	Sterimol/B3: 3.33481
Sterimol/B4: 7.50046	Sterimol/L: 18.0161

Surface and Volume Properties
Accessible surface: 583.652	Positive charged surface: 398.964	Negative charged surface: 184.688	Volume: 297.25
Hydrophobic surface: 480.168	Hydrophilic surface: 103.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.