MMsINC Database Search


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MMsINC code: MMs01633336

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O1c2cc(C(=O)C)c(NCC(=O)Nc3ccccc3Oc3ccccc3)cc2OC1

InChI:

InChI=1/C23H20N2O5/c1-15(26)17-11-21-22(29-14-28-21)12-19(17)24-13-23(27)25-18-9-5-6-10-20(18)30-16-7-3-2-4-8-16/h2-12,24H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.434 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.22785	SlogP: 4.4608	Reactive groups: 0

Topological Properties
Globularity: 0.0275637	Sterimol/B1: 3.11225	Sterimol/B2: 3.67474	Sterimol/B3: 3.88233
Sterimol/B4: 8.75079	Sterimol/L: 19.0008

Surface and Volume Properties
Accessible surface: 690.745	Positive charged surface: 430.705	Negative charged surface: 260.04	Volume: 372.875
Hydrophobic surface: 555.724	Hydrophilic surface: 135.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.