MMsINC Database Search


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MMsINC code: MMs01716721

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc(OC)ccc1\C=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C18H17NO3/c1-19-16-7-5-4-6-14(16)15(18(19)20)10-12-8-9-13(21-2)11-17(12)22-3/h4-11H,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.874 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.98745	SlogP: 3.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0885254	Sterimol/B1: 2.70343	Sterimol/B2: 4.03097	Sterimol/B3: 4.97748
Sterimol/B4: 5.74684	Sterimol/L: 14.1158

Surface and Volume Properties
Accessible surface: 535.986	Positive charged surface: 388.51	Negative charged surface: 147.475	Volume: 287.625
Hydrophobic surface: 478.675	Hydrophilic surface: 57.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.