MMsINC Database Search


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MMsINC code: MMs01115067

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/b14-12-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.331 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.49594	SlogP: 3.85447	Reactive groups: 0

Topological Properties
Globularity: 0.0942825	Sterimol/B1: 2.32794	Sterimol/B2: 2.88366	Sterimol/B3: 6.47794
Sterimol/B4: 6.81644	Sterimol/L: 18.4381

Surface and Volume Properties
Accessible surface: 637.06	Positive charged surface: 437.742	Negative charged surface: 199.317	Volume: 349.625
Hydrophobic surface: 581.967	Hydrophilic surface: 55.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.