MMsINC Database Search


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MMsINC code: MMs02829624

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C26H23NO3/c1-3-16-29-24-12-6-20(7-13-24)17-23(18-27)26(28)30-25-14-10-22(11-15-25)21-8-4-19(2)5-9-21/h4-15,17H,3,16H2,1-2H3/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.376 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -7.87138	SlogP: 5.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0587951	Sterimol/B1: 2.53865	Sterimol/B2: 2.83236	Sterimol/B3: 4.40639
Sterimol/B4: 13.1746	Sterimol/L: 18.7725

Surface and Volume Properties
Accessible surface: 737.511	Positive charged surface: 417.608	Negative charged surface: 308.353	Volume: 401.75
Hydrophobic surface: 615.371	Hydrophilic surface: 122.14

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.