MMsINC Database Search


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MMsINC code: MMs00696138

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1C

InChI:

InChI=1/C20H23NO4/c1-3-24-20(23)16-10-5-6-11-17(16)21-19(22)13-8-14-25-18-12-7-4-9-15(18)2/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0021 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.38479	SlogP: 3.96942	Reactive groups: 0

Topological Properties
Globularity: 0.02412	Sterimol/B1: 2.56931	Sterimol/B2: 3.04118	Sterimol/B3: 3.91827
Sterimol/B4: 9.05643	Sterimol/L: 19.5332

Surface and Volume Properties
Accessible surface: 663.179	Positive charged surface: 436.75	Negative charged surface: 226.429	Volume: 340.125
Hydrophobic surface: 576.569	Hydrophilic surface: 86.61

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.