MMsINC Database Search


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MMsINC code: MMs01245640

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-2-27-21-11-7-6-10-20(21)24-22(25)16-28-23(26)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.253 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.56701	SlogP: 4.5478	Reactive groups: 0

Topological Properties
Globularity: 0.011757	Sterimol/B1: 2.22008	Sterimol/B2: 2.28957	Sterimol/B3: 3.99758
Sterimol/B4: 7.96743	Sterimol/L: 22.042

Surface and Volume Properties
Accessible surface: 686.611	Positive charged surface: 398.228	Negative charged surface: 276.422	Volume: 369.375
Hydrophobic surface: 578.373	Hydrophilic surface: 108.238

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.