MMsINC Database Search


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MMsINC code: MMs02134419

Type: Neutral
Formula: C₁₃H₁₇NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COC)cc1OC

InChI:

InChI=1/C13H17NO6/c1-17-7-12(15)14-9-6-11(19-3)10(18-2)5-8(9)13(16)20-4/h5-6H,7H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.298 kcal/mol

Physical Properties
Molecular Weight: 283.28 g/mol	logS: -2.2121	SlogP: 1.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0306007	Sterimol/B1: 2.33997	Sterimol/B2: 3.18985	Sterimol/B3: 6.42452
Sterimol/B4: 6.75933	Sterimol/L: 15.4632

Surface and Volume Properties
Accessible surface: 534.776	Positive charged surface: 457.815	Negative charged surface: 76.9618	Volume: 258.75
Hydrophobic surface: 443.535	Hydrophilic surface: 91.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.