MMsINC Database Search


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MMsINC code: MMs02686705

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(O)=O

InChI:

InChI=1/C19H19NO5/c1-12-4-6-13(7-5-12)18(21)20-16(19(22)23)10-14-8-9-15(24-2)11-17(14)25-3/h4-11H,1-3H3,(H,20,21)(H,22,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.58 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.4408	SlogP: 2.86772	Reactive groups: 0

Topological Properties
Globularity: 0.0303481	Sterimol/B1: 2.67519	Sterimol/B2: 4.14062	Sterimol/B3: 4.52747
Sterimol/B4: 5.63292	Sterimol/L: 19.1886

Surface and Volume Properties
Accessible surface: 610.253	Positive charged surface: 402.726	Negative charged surface: 207.527	Volume: 322.25
Hydrophobic surface: 495.149	Hydrophilic surface: 115.104

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

MMs02686706
PUBCHEM-ZINC00453032