MMsINC Database Search


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MMsINC code: MMs02796528

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

OC1(c2c(N(CC(C)=C)C1=O)cccc2)CC(=O)c1ccccc1O

InChI:

InChI=1/C20H19NO4/c1-13(2)12-21-16-9-5-4-8-15(16)20(25,19(21)24)11-18(23)14-7-3-6-10-17(14)22/h3-10,22,25H,1,11-12H2,2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8113 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.53324	SlogP: 3.087	Reactive groups: 0

Topological Properties
Globularity: 0.0737018	Sterimol/B1: 3.48521	Sterimol/B2: 3.98754	Sterimol/B3: 4.02507
Sterimol/B4: 7.38116	Sterimol/L: 15.8072

Surface and Volume Properties
Accessible surface: 576.682	Positive charged surface: 337.004	Negative charged surface: 239.678	Volume: 324.5
Hydrophobic surface: 427.861	Hydrophilic surface: 148.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.