MMsINC Database Search


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MMsINC code: MMs00449857

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1c(CNC(C(O)=O)C)c(O)cc2

InChI:

InChI=1/C19H17NO6/c1-11(19(23)24)20-9-14-15(21)8-7-13-17(22)16(10-25-18(13)14)26-12-5-3-2-4-6-12/h2-8,10-11,20-21H,9H2,1H3,(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.469 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.00213	SlogP: 2.7168	Reactive groups: 1

Topological Properties
Globularity: 0.0755974	Sterimol/B1: 3.41095	Sterimol/B2: 4.09956	Sterimol/B3: 4.44782
Sterimol/B4: 7.80942	Sterimol/L: 14.6628

Surface and Volume Properties
Accessible surface: 600.718	Positive charged surface: 346.176	Negative charged surface: 254.542	Volume: 322.625
Hydrophobic surface: 391.157	Hydrophilic surface: 209.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.