MMsINC Database Search


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MMsINC code: MMs01538782

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C23H21NO5/c1-27-21-14-18(12-13-20(21)28-15-17-8-4-2-5-9-17)23(26)29-16-22(25)24-19-10-6-3-7-11-19/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)=124.55 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.6317	SlogP: 4.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0221392	Sterimol/B1: 2.09259	Sterimol/B2: 3.4907	Sterimol/B3: 3.79381
Sterimol/B4: 9.32418	Sterimol/L: 22.3676

Surface and Volume Properties
Accessible surface: 718.003	Positive charged surface: 444.095	Negative charged surface: 273.908	Volume: 375
Hydrophobic surface: 615.023	Hydrophilic surface: 102.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.