MMsINC Database Search


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MMsINC code: MMs00064373

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OCC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NO4/c1-4-24-20(23)17-7-5-6-8-18(17)21-19(22)13-25-16-11-9-15(10-12-16)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)=96.3276 kcal/mol

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

Topological Properties
Globularity: 0.0253113	Sterimol/B1: 2.57152	Sterimol/B2: 2.89598	Sterimol/B3: 3.72758
Sterimol/B4: 9.57681	Sterimol/L: 18.6224

Surface and Volume Properties
Accessible surface: 655.887	Positive charged surface: 427.32	Negative charged surface: 228.567	Volume: 341
Hydrophobic surface: 519.527	Hydrophilic surface: 136.36

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.