MMsINC Database Search


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MMsINC code: MMs00965210

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC\C=C\C)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-3-4-10-24-20(23)19-13(2)18-16(21-19)11-15(12-17(18)22)14-8-6-5-7-9-14/h3-9,15,21H,10-12H2,1-2H3/b4-3+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8289 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.5774	SlogP: 3.96869	Reactive groups: 0

Topological Properties
Globularity: 0.0402829	Sterimol/B1: 2.25942	Sterimol/B2: 3.58269	Sterimol/B3: 3.92916
Sterimol/B4: 8.53624	Sterimol/L: 18.5914

Surface and Volume Properties
Accessible surface: 611.78	Positive charged surface: 383.759	Negative charged surface: 228.022	Volume: 321.875
Hydrophobic surface: 472.056	Hydrophilic surface: 139.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.