MMsINC Database Search


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MMsINC code: MMs01960913

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C23H19NO5/c25-12-11-15-5-7-16(8-6-15)24-22(26)14-28-17-9-10-19-18-3-1-2-4-20(18)23(27)29-21(19)13-17/h1-10,13,25H,11-12,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.312 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.57086	SlogP: 3.43847	Reactive groups: 0

Topological Properties
Globularity: 0.0107995	Sterimol/B1: 2.43833	Sterimol/B2: 2.6787	Sterimol/B3: 3.44583
Sterimol/B4: 6.35103	Sterimol/L: 23.595

Surface and Volume Properties
Accessible surface: 678.097	Positive charged surface: 390.539	Negative charged surface: 276.615	Volume: 361.75
Hydrophobic surface: 509.29	Hydrophilic surface: 168.807

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.