MMsINC Database Search


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MMsINC code: MMs01492686

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H17NO6/c1-23-15-5-3-2-4-11(15)9-18-16(21)10-24-17(22)13-7-6-12(19)8-14(13)20/h2-8,19-20H,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6496 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.03356	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.0600629	Sterimol/B1: 2.30569	Sterimol/B2: 3.41178	Sterimol/B3: 4.96185
Sterimol/B4: 7.17661	Sterimol/L: 19.0761

Surface and Volume Properties
Accessible surface: 607.916	Positive charged surface: 403.053	Negative charged surface: 204.863	Volume: 303
Hydrophobic surface: 424.414	Hydrophilic surface: 183.502

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.