MMsINC Database Search


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MMsINC code: MMs00696821

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCC)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H21NO4/c1-3-14-25-16-11-8-15(9-12-16)10-13-19(22)21-18-7-5-4-6-17(18)20(23)24-2/h4-13H,3,14H2,1-2H3,(H,21,22)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3863 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.82178	SlogP: 3.9139	Reactive groups: 0

Topological Properties
Globularity: 0.0134292	Sterimol/B1: 2.51273	Sterimol/B2: 3.42702	Sterimol/B3: 4.35949
Sterimol/B4: 7.07393	Sterimol/L: 20.2342

Surface and Volume Properties
Accessible surface: 652.103	Positive charged surface: 420.585	Negative charged surface: 231.518	Volume: 337.25
Hydrophobic surface: 554.941	Hydrophilic surface: 97.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.