MMsINC Database Search


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MMsINC code: MMs00748891

Type: Tautomer
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C\Nc2ccc(O)cc2)\C(=O)C1(C)C

InChI:

InChI=1/C21H17NO5/c1-21(2)20(25)15(11-22-13-5-7-14(23)8-6-13)18-16(27-21)9-3-12-4-10-17(24)26-19(12)18/h3-11,22-23H,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.049 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.44056	SlogP: 3.5175	Reactive groups: 1

Topological Properties
Globularity: 0.0643747	Sterimol/B1: 2.4008	Sterimol/B2: 2.49665	Sterimol/B3: 4.14116
Sterimol/B4: 9.08195	Sterimol/L: 15.2448

Surface and Volume Properties
Accessible surface: 567.394	Positive charged surface: 324.089	Negative charged surface: 243.305	Volume: 327.875
Hydrophobic surface: 410.72	Hydrophilic surface: 156.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00748890
CHEMBRIDGE-ZINC02998771