MMsINC Database Search


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MMsINC code: MMs03143402

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(OC)cc1\C=C(/C(=O)C=1C(=O)NC(=CC=1C)C)\C

InChI:

InChI=1/C19H21NO4/c1-11-8-13(3)20-19(22)17(11)18(21)12(2)9-14-10-15(23-4)6-7-16(14)24-5/h6-10H,1-5H3,(H,20,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.149 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.05927	SlogP: 3.0263	Reactive groups: 1

Topological Properties
Globularity: 0.0384611	Sterimol/B1: 2.4919	Sterimol/B2: 3.38514	Sterimol/B3: 4.14011
Sterimol/B4: 8.48862	Sterimol/L: 15.9198

Surface and Volume Properties
Accessible surface: 586.582	Positive charged surface: 395.309	Negative charged surface: 191.272	Volume: 319.625
Hydrophobic surface: 492.097	Hydrophilic surface: 94.485

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