MMsINC Database Search


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MMsINC code: MMs02567420

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)CCc1ccccc1)C

InChI:

InChI=1/C20H23NO4/c1-3-24-18-12-8-7-11-17(18)21-20(23)15(2)25-19(22)14-13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9849 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.41123	SlogP: 3.58827	Reactive groups: 1

Topological Properties
Globularity: 0.0585063	Sterimol/B1: 1.969	Sterimol/B2: 3.61215	Sterimol/B3: 5.28963
Sterimol/B4: 8.62924	Sterimol/L: 19.5628

Surface and Volume Properties
Accessible surface: 662.484	Positive charged surface: 413.568	Negative charged surface: 248.916	Volume: 341.625
Hydrophobic surface: 551.085	Hydrophilic surface: 111.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.