MMsINC Database Search


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MMsINC code: MMs02243083

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)\C=C\C(=O)NCCc1c2cc(O)ccc2[nH]c1

InChI:

InChI=1/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.399 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.4322	SlogP: 2.95117	Reactive groups: 0

Topological Properties
Globularity: 0.0415013	Sterimol/B1: 2.53222	Sterimol/B2: 4.69138	Sterimol/B3: 5.22495
Sterimol/B4: 5.29545	Sterimol/L: 19.7909

Surface and Volume Properties
Accessible surface: 605.294	Positive charged surface: 356.82	Negative charged surface: 243.461	Volume: 314.125
Hydrophobic surface: 405.73	Hydrophilic surface: 199.564

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.