MMsINC Database Search


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MMsINC code: MMs01430644

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C19H21NO4/c1-4-9-20-13(2)10-17(14(20)3)18(22)12-24-19(23)16-7-5-15(11-21)6-8-16/h4-8,10,21H,1,9,11-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0036 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.09712	SlogP: 3.35574	Reactive groups: 0

Topological Properties
Globularity: 0.0184481	Sterimol/B1: 2.39654	Sterimol/B2: 2.8637	Sterimol/B3: 3.75288
Sterimol/B4: 6.77962	Sterimol/L: 19.5449

Surface and Volume Properties
Accessible surface: 620.484	Positive charged surface: 375.646	Negative charged surface: 244.838	Volume: 328.125
Hydrophobic surface: 429.832	Hydrophilic surface: 190.652

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.