MMsINC Database Search


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MMsINC code: MMs00946532

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C20H19NO4/c1-12-3-5-14(6-4-12)11-21-19(23)10-17-13(2)16-8-7-15(22)9-18(16)25-20(17)24/h3-9,22H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1584 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.04535	SlogP: 3.36602	Reactive groups: 0

Topological Properties
Globularity: 0.027429	Sterimol/B1: 2.97419	Sterimol/B2: 3.71241	Sterimol/B3: 3.72465
Sterimol/B4: 4.90033	Sterimol/L: 20.1611

Surface and Volume Properties
Accessible surface: 612.04	Positive charged surface: 364.23	Negative charged surface: 247.81	Volume: 323.625
Hydrophobic surface: 463.887	Hydrophilic surface: 148.153

Pharmacophoric Properties
Hydrogen bond donors: 2	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.