MMsINC Database Search


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MMsINC code: MMs01309929

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1

InChI:

InChI=1/C23H21NO4/c1-27-20-13-11-19(12-14-20)24-22(25)16-28-23(26)21-10-6-5-9-18(21)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.598 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.9298	SlogP: 4.08147	Reactive groups: 0

Topological Properties
Globularity: 0.0239472	Sterimol/B1: 3.3618	Sterimol/B2: 3.84685	Sterimol/B3: 4.08886
Sterimol/B4: 5.63531	Sterimol/L: 22.91

Surface and Volume Properties
Accessible surface: 674.17	Positive charged surface: 427.255	Negative charged surface: 246.915	Volume: 365.25
Hydrophobic surface: 591.574	Hydrophilic surface: 82.596

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.