MMsINC Database Search


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MMsINC code: MMs01429902

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C16H15NO6/c1-22-12-5-2-10(3-6-12)17-15(20)9-23-16(21)13-7-4-11(18)8-14(13)19/h2-8,18-19H,9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4828 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -3.08952	SlogP: 1.9019	Reactive groups: 0

Topological Properties
Globularity: 0.0141273	Sterimol/B1: 2.54763	Sterimol/B2: 3.29586	Sterimol/B3: 3.59102
Sterimol/B4: 4.98475	Sterimol/L: 19.3054

Surface and Volume Properties
Accessible surface: 565.419	Positive charged surface: 372.186	Negative charged surface: 193.233	Volume: 283.875
Hydrophobic surface: 382.439	Hydrophilic surface: 182.98

Pharmacophoric Properties
Hydrogen bond donors: 3	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.