MMsINC Database Search


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MMsINC code: MMs01312320

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O(c1ccccc1NC(=O)COC(=O)c1cc(OC)cc(OC)c1)c1ccccc1

InChI:

InChI=1/C23H21NO6/c1-27-18-12-16(13-19(14-18)28-2)23(26)29-15-22(25)24-20-10-6-7-11-21(20)30-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.915 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -5.64651	SlogP: 4.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0206712	Sterimol/B1: 2.59421	Sterimol/B2: 3.35482	Sterimol/B3: 4.06045
Sterimol/B4: 7.48741	Sterimol/L: 22.1942

Surface and Volume Properties
Accessible surface: 716.411	Positive charged surface: 469.241	Negative charged surface: 247.17	Volume: 382.125
Hydrophobic surface: 614.153	Hydrophilic surface: 102.258

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.