MMsINC Database Search


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MMsINC code: MMs00796190

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

o1cccc1\C=C(/C(=O)c1ccc(OCCC)cc1)\c1oc2c(n1)cccc2

InChI:

InChI=1/C23H19NO4/c1-2-13-26-17-11-9-16(10-12-17)22(25)19(15-18-6-5-14-27-18)23-24-20-7-3-4-8-21(20)28-23/h3-12,14-15H,2,13H2,1H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9268 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.53376	SlogP: 5.6331	Reactive groups: 1

Topological Properties
Globularity: 0.148539	Sterimol/B1: 2.69951	Sterimol/B2: 5.36822	Sterimol/B3: 6.36359
Sterimol/B4: 6.65879	Sterimol/L: 16.8042

Surface and Volume Properties
Accessible surface: 663.798	Positive charged surface: 378.259	Negative charged surface: 285.54	Volume: 359.75
Hydrophobic surface: 578.938	Hydrophilic surface: 84.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.