MMsINC Database Search


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MMsINC code: MMs01463131

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

o1c2cc(NC(=O)COC(=O)c3ccccc3C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C23H19NO5/c1-14-7-3-4-8-15(14)23(26)28-13-22(25)24-18-12-20-17(11-21(18)27-2)16-9-5-6-10-19(16)29-20/h3-12H,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.684 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -7.57935	SlogP: 4.69852	Reactive groups: 0

Topological Properties
Globularity: 0.0108386	Sterimol/B1: 2.17227	Sterimol/B2: 3.57657	Sterimol/B3: 5.33595
Sterimol/B4: 6.89482	Sterimol/L: 20.4396

Surface and Volume Properties
Accessible surface: 676.682	Positive charged surface: 419.827	Negative charged surface: 245.668	Volume: 365
Hydrophobic surface: 588.559	Hydrophilic surface: 88.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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.