MMsINC Database Search


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MMsINC code: MMs00190351

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O1c2cc(OCC(=O)Nc3ccc(OCC)cc3)ccc2-c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.346 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -7.11596	SlogP: 4.3024	Reactive groups: 0

Topological Properties
Globularity: 0.00864013	Sterimol/B1: 2.89459	Sterimol/B2: 3.10867	Sterimol/B3: 4.29261
Sterimol/B4: 4.47339	Sterimol/L: 23.9875

Surface and Volume Properties
Accessible surface: 676.118	Positive charged surface: 390.996	Negative charged surface: 273.438	Volume: 362.5
Hydrophobic surface: 528.507	Hydrophilic surface: 147.611

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.