MMsINC Database Search


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MMsINC code: MMs02832141

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H21NO5/c1-4-26-17-11-9-14(13-18(17)24-2)10-12-19(22)21-16-8-6-5-7-15(16)20(23)25-3/h5-13H,4H2,1-3H3,(H,21,22)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.147 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.67039	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 0.0192081	Sterimol/B1: 2.52079	Sterimol/B2: 3.44803	Sterimol/B3: 3.65949
Sterimol/B4: 7.74921	Sterimol/L: 18.7509

Surface and Volume Properties
Accessible surface: 663.968	Positive charged surface: 457.288	Negative charged surface: 206.68	Volume: 343.375
Hydrophobic surface: 559.662	Hydrophilic surface: 104.306

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.