MMsINC Database Search


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MMsINC code: MMs01617826

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23NO4/c1-27-20-11-9-17(10-12-20)13-14-24-22(25)16-28-23(26)15-19-7-4-6-18-5-2-3-8-21(18)19/h2-12H,13-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7884 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -5.75828	SlogP: 3.29294	Reactive groups: 1

Topological Properties
Globularity: 0.0216545	Sterimol/B1: 2.64137	Sterimol/B2: 4.15283	Sterimol/B3: 4.40785
Sterimol/B4: 5.58953	Sterimol/L: 23.0574

Surface and Volume Properties
Accessible surface: 704.127	Positive charged surface: 452.009	Negative charged surface: 244.533	Volume: 373.375
Hydrophobic surface: 608.203	Hydrophilic surface: 95.924

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.