MMsINC Database Search


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MMsINC code: MMs01429928

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H17NO6/c1-2-23-15-6-4-3-5-13(15)18-16(21)10-24-17(22)12-8-7-11(19)9-14(12)20/h3-9,19-20H,2,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8523 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.41673	SlogP: 2.292	Reactive groups: 0

Topological Properties
Globularity: 0.019932	Sterimol/B1: 1.99953	Sterimol/B2: 2.30356	Sterimol/B3: 3.64457
Sterimol/B4: 8.33133	Sterimol/L: 18.2568

Surface and Volume Properties
Accessible surface: 601.883	Positive charged surface: 387.89	Negative charged surface: 213.993	Volume: 301.5
Hydrophobic surface: 405.63	Hydrophilic surface: 196.253

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.