MMsINC Database Search


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MMsINC code: MMs03461645

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H25NO3/c1-3-24-19-12-10-18(16-20(19)25-4-2)11-13-21(23)22-15-14-17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,22,23)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3362 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.62138	SlogP: 3.85607	Reactive groups: 0

Topological Properties
Globularity: 0.091745	Sterimol/B1: 2.36967	Sterimol/B2: 3.32907	Sterimol/B3: 4.94999
Sterimol/B4: 9.89232	Sterimol/L: 17.794

Surface and Volume Properties
Accessible surface: 678.678	Positive charged surface: 462.373	Negative charged surface: 216.304	Volume: 352.25
Hydrophobic surface: 588.409	Hydrophilic surface: 90.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.