MMsINC Database Search


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MMsINC code: MMs00696312

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OCC)=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7701 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.69824	SlogP: 3.96942	Reactive groups: 0

Topological Properties
Globularity: 0.019179	Sterimol/B1: 2.57277	Sterimol/B2: 2.66898	Sterimol/B3: 3.77559
Sterimol/B4: 9.1882	Sterimol/L: 20.514

Surface and Volume Properties
Accessible surface: 669.598	Positive charged surface: 440.897	Negative charged surface: 228.701	Volume: 340.125
Hydrophobic surface: 579.872	Hydrophilic surface: 89.726

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.