MMsINC Database Search


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MMsINC code: MMs01701991

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=C(\C#N)/C(OC(C)C)=O

InChI:

InChI=1/C22H21NO5/c1-15(2)28-22(25)19(13-23)12-18-6-4-5-7-20(18)27-14-16-8-10-17(11-9-16)21(24)26-3/h4-12,15H,14H2,1-3H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.466 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.51382	SlogP: 4.17718	Reactive groups: 0

Topological Properties
Globularity: 0.0577075	Sterimol/B1: 2.51826	Sterimol/B2: 2.53792	Sterimol/B3: 4.96369
Sterimol/B4: 11.2213	Sterimol/L: 17.7337

Surface and Volume Properties
Accessible surface: 707.061	Positive charged surface: 439.578	Negative charged surface: 267.484	Volume: 370.75
Hydrophobic surface: 530.322	Hydrophilic surface: 176.739

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.