MMsINC Database Search


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MMsINC code: MMs02893749

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCCCCCOC(=O)C(C)=C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C23H25NO3/c1-18(2)23(25)27-16-6-4-3-5-15-26-22-13-11-21(12-14-22)20-9-7-19(17-24)8-10-20/h7-14H,1,3-6,15-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3684 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.941	SlogP: 5.28378	Reactive groups: 0

Topological Properties
Globularity: 0.00488887	Sterimol/B1: 2.37503	Sterimol/B2: 2.37762	Sterimol/B3: 2.38174
Sterimol/B4: 6.9005	Sterimol/L: 26.6089

Surface and Volume Properties
Accessible surface: 736.181	Positive charged surface: 429.186	Negative charged surface: 295.924	Volume: 378.625
Hydrophobic surface: 575.566	Hydrophilic surface: 160.615

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: 0

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Ions/Tautomers related molecules: no related molecules available.