MMsINC Database Search


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MMsINC code: MMs01985006

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(OCC)cc1)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C23H21NO6/c1-3-27-17-6-10-19(11-7-17)29-22(25)16-5-14-21(24-15-16)23(26)30-20-12-8-18(9-13-20)28-4-2/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.208 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -5.26296	SlogP: 4.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0192402	Sterimol/B1: 2.6971	Sterimol/B2: 3.51896	Sterimol/B3: 4.09517
Sterimol/B4: 4.67052	Sterimol/L: 26.275

Surface and Volume Properties
Accessible surface: 740.03	Positive charged surface: 469.56	Negative charged surface: 270.47	Volume: 382.625
Hydrophobic surface: 592.789	Hydrophilic surface: 147.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.