MMsINC Database Search


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MMsINC code: MMs01550107

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2c3c([nH]c2)cccc3)=O)c1C

InChI:

InChI=1/C23H20N2O5/c1-14-20(15(2)30-25-14)12-28-17-9-7-16(8-10-17)23(27)29-13-22(26)19-11-24-21-6-4-3-5-18(19)21/h3-11,24H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.848 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.24717	SlogP: 4.65784	Reactive groups: 0

Topological Properties
Globularity: 0.0404297	Sterimol/B1: 2.06651	Sterimol/B2: 4.52856	Sterimol/B3: 6.08608
Sterimol/B4: 7.16005	Sterimol/L: 21.7761

Surface and Volume Properties
Accessible surface: 701.031	Positive charged surface: 377.798	Negative charged surface: 318.074	Volume: 379.125
Hydrophobic surface: 549.046	Hydrophilic surface: 151.985

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.