MMsINC Database Search


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MMsINC code: MMs00696224

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0317 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.88625	SlogP: 3.83327	Reactive groups: 0

Topological Properties
Globularity: 0.0158976	Sterimol/B1: 2.27233	Sterimol/B2: 4.1241	Sterimol/B3: 4.98245
Sterimol/B4: 5.88994	Sterimol/L: 20.4006

Surface and Volume Properties
Accessible surface: 663.266	Positive charged surface: 457.347	Negative charged surface: 205.919	Volume: 339.375
Hydrophobic surface: 569.313	Hydrophilic surface: 93.953

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.