MMsINC Database Search


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MMsINC code: MMs00551649

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1C(Nc2cc(ccc2)\C=C/C(O)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/b9-6-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.704 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.93652	SlogP: 3.1782	Reactive groups: 0

Topological Properties
Globularity: 0.102151	Sterimol/B1: 2.94117	Sterimol/B2: 3.07895	Sterimol/B3: 5.07387
Sterimol/B4: 7.51342	Sterimol/L: 15.9066

Surface and Volume Properties
Accessible surface: 594.807	Positive charged surface: 394.235	Negative charged surface: 200.572	Volume: 321.875
Hydrophobic surface: 427.833	Hydrophilic surface: 166.974

Pharmacophoric Properties
Hydrogen bond donors: 3	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.