MMsINC Database Search


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MMsINC code: MMs02829615

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CCC)c1ccc(cc1)\C=C(\C#N)/C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C22H23NO3/c1-4-13-25-20-9-5-17(6-10-20)14-19(15-23)22(24)26-21-11-7-18(8-12-21)16(2)3/h5-12,14,16H,4,13H2,1-3H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.207 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.47544	SlogP: 5.11138	Reactive groups: 0

Topological Properties
Globularity: 0.0788462	Sterimol/B1: 2.36995	Sterimol/B2: 2.7633	Sterimol/B3: 4.26877
Sterimol/B4: 12.4927	Sterimol/L: 14.9844

Surface and Volume Properties
Accessible surface: 673.165	Positive charged surface: 423.316	Negative charged surface: 249.849	Volume: 357.625
Hydrophobic surface: 509.552	Hydrophilic surface: 163.613

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.