MMsINC Database Search


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MMsINC code: MMs01279165

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C23H21NO4/c25-22(17-28-23(26)15-18-7-3-1-4-8-18)24-20-11-13-21(14-12-20)27-16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.539 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.64279	SlogP: 4.25637	Reactive groups: 1

Topological Properties
Globularity: 0.0256029	Sterimol/B1: 3.36485	Sterimol/B2: 3.52025	Sterimol/B3: 3.9263
Sterimol/B4: 4.18543	Sterimol/L: 24.689

Surface and Volume Properties
Accessible surface: 710.422	Positive charged surface: 424.292	Negative charged surface: 286.13	Volume: 368.125
Hydrophobic surface: 619.406	Hydrophilic surface: 91.016

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.