MMsINC Database Search


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MMsINC code: MMs03260820

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CC\C(=N\O)\C

InChI:

InChI=1/C18H21NO3/c1-14(19-20)8-9-15-10-11-17(18(12-15)21-2)22-13-16-6-4-3-5-7-16/h3-7,10-12,20H,8-9,13H2,1-2H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8974 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.32442	SlogP: 4.32327	Reactive groups: 0

Topological Properties
Globularity: 0.0493125	Sterimol/B1: 3.5723	Sterimol/B2: 3.90148	Sterimol/B3: 5.329
Sterimol/B4: 5.60848	Sterimol/L: 18.3137

Surface and Volume Properties
Accessible surface: 596.506	Positive charged surface: 388.473	Negative charged surface: 208.033	Volume: 305.5
Hydrophobic surface: 501.773	Hydrophilic surface: 94.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.