MMsINC Database Search


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MMsINC code: MMs01231466

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(OCC(=O)NCc3ccc(cc3)C)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7566 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.56617	SlogP: 3.27892	Reactive groups: 0

Topological Properties
Globularity: 0.0234004	Sterimol/B1: 2.71779	Sterimol/B2: 3.61645	Sterimol/B3: 3.61944
Sterimol/B4: 6.18133	Sterimol/L: 20.5442

Surface and Volume Properties
Accessible surface: 632.114	Positive charged surface: 367.63	Negative charged surface: 264.484	Volume: 322.875
Hydrophobic surface: 500.388	Hydrophilic surface: 131.726

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.