MMsINC Database Search


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MMsINC code: MMs00064372

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NO4/c1-4-24-20(23)16-6-5-7-17(12-16)21-19(22)13-25-18-10-8-15(9-11-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3735 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.64499	SlogP: 4.0042	Reactive groups: 0

Topological Properties
Globularity: 0.0189521	Sterimol/B1: 2.46643	Sterimol/B2: 3.34242	Sterimol/B3: 3.36749
Sterimol/B4: 7.3983	Sterimol/L: 21.2476

Surface and Volume Properties
Accessible surface: 661.591	Positive charged surface: 432.245	Negative charged surface: 229.346	Volume: 342.25
Hydrophobic surface: 506.182	Hydrophilic surface: 155.409

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.