MMsINC Database Search


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MMsINC code: MMs01987908

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

o1c2c(cc1C(Oc1ccc(cc1OCC)\C=C(/C#N)\C(OCC)=O)=O)cccc2

InChI:

InChI=1/C23H19NO6/c1-3-27-20-12-15(11-17(14-24)22(25)28-4-2)9-10-19(20)30-23(26)21-13-16-7-5-6-8-18(16)29-21/h5-13H,3-4H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.511 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -7.0765	SlogP: 4.52078	Reactive groups: 0

Topological Properties
Globularity: 0.0312266	Sterimol/B1: 2.50312	Sterimol/B2: 3.68302	Sterimol/B3: 4.32404
Sterimol/B4: 8.5517	Sterimol/L: 22.8431

Surface and Volume Properties
Accessible surface: 732.453	Positive charged surface: 431.75	Negative charged surface: 294.994	Volume: 379.5
Hydrophobic surface: 538.938	Hydrophilic surface: 193.515

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.