MMsINC Database Search


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MMsINC code: MMs03467099

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1OC)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C23H23NO5/c1-5-28-22(25)19(14-24)12-16-6-11-20(21(13-16)27-4)29-23(26)18-9-7-17(8-10-18)15(2)3/h6-13,15H,5H2,1-4H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.809 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -6.6554	SlogP: 4.50788	Reactive groups: 0

Topological Properties
Globularity: 0.0554856	Sterimol/B1: 2.45778	Sterimol/B2: 2.89868	Sterimol/B3: 5.14407
Sterimol/B4: 8.69486	Sterimol/L: 20.3087

Surface and Volume Properties
Accessible surface: 707.873	Positive charged surface: 463.033	Negative charged surface: 244.84	Volume: 384.25
Hydrophobic surface: 520.102	Hydrophilic surface: 187.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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.