MMsINC Database Search


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MMsINC code: MMs01634316

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ccc(O)cc3)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C23H19NO6/c1-13(29-23(27)14-7-9-15(25)10-8-14)22(26)24-18-12-20-17(11-21(18)28-2)16-5-3-4-6-19(16)30-20/h3-13,25H,1-2H3,(H,24,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.653 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -7.07069	SlogP: 4.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0403289	Sterimol/B1: 2.19359	Sterimol/B2: 4.34634	Sterimol/B3: 5.70965
Sterimol/B4: 7.60385	Sterimol/L: 20.2906

Surface and Volume Properties
Accessible surface: 694.842	Positive charged surface: 417.598	Negative charged surface: 264.243	Volume: 370.75
Hydrophobic surface: 540.486	Hydrophilic surface: 154.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.