MMsINC Database Search


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MMsINC code: MMs02322990

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O(C(=O)c1ccccc1)c1cc(N(C(OCc2ccccc2)=O)C)ccc1C(OC)=O

InChI:

InChI=1/C24H21NO6/c1-25(24(28)30-16-17-9-5-3-6-10-17)19-13-14-20(23(27)29-2)21(15-19)31-22(26)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.946 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -5.82149	SlogP: 4.7318	Reactive groups: 0

Topological Properties
Globularity: 0.0513691	Sterimol/B1: 2.21711	Sterimol/B2: 5.50859	Sterimol/B3: 5.79253
Sterimol/B4: 7.35894	Sterimol/L: 19.4681

Surface and Volume Properties
Accessible surface: 737.056	Positive charged surface: 474.891	Negative charged surface: 262.165	Volume: 397.875
Hydrophobic surface: 653.338	Hydrophilic surface: 83.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.