MMsINC Database Search


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MMsINC code: MMs02832132

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C19H21NO4/c1-4-24-17-10-8-14(12-18(17)23-3)9-11-19(21)20-15-6-5-7-16(13-15)22-2/h5-13H,4H2,1-3H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.241 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.33904	SlogP: 3.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0150251	Sterimol/B1: 2.42924	Sterimol/B2: 2.88686	Sterimol/B3: 3.38119
Sterimol/B4: 7.40593	Sterimol/L: 19.7952

Surface and Volume Properties
Accessible surface: 631.633	Positive charged surface: 439.379	Negative charged surface: 192.254	Volume: 324.375
Hydrophobic surface: 537.941	Hydrophilic surface: 93.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.