MMsINC Database Search


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MMsINC code: MMs01982443

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1OCC)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C21H25NO5/c1-3-25-19-13-15(12-17(14-22)20(23)26-4-2)10-11-18(19)27-21(24)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9444 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.56487	SlogP: 4.04108	Reactive groups: 0

Topological Properties
Globularity: 0.0310866	Sterimol/B1: 2.50792	Sterimol/B2: 3.45224	Sterimol/B3: 3.66335
Sterimol/B4: 8.27438	Sterimol/L: 21.2173

Surface and Volume Properties
Accessible surface: 682.863	Positive charged surface: 469.398	Negative charged surface: 213.464	Volume: 365.75
Hydrophobic surface: 513.491	Hydrophilic surface: 169.372

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.