MMsINC Database Search


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MMsINC code: MMs01761369

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

o1cccc1Cn1c2c(cc(OCC)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C23H23NO4/c1-4-26-20-13-19-21(23(25)27-5-2)15(3)24(14-16-9-8-12-28-16)22(19)18-11-7-6-10-17(18)20/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.96 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -6.36606	SlogP: 5.58602	Reactive groups: 0

Topological Properties
Globularity: 0.145365	Sterimol/B1: 3.22723	Sterimol/B2: 3.9135	Sterimol/B3: 4.5138
Sterimol/B4: 10.3163	Sterimol/L: 13.7378

Surface and Volume Properties
Accessible surface: 664.89	Positive charged surface: 392.227	Negative charged surface: 256.423	Volume: 372.625
Hydrophobic surface: 566.143	Hydrophilic surface: 98.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.