MMsINC Database Search


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MMsINC code: MMs00615646

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO3/c1-20-14-6-4-12(5-7-14)18-15-11-17(22-3)16(21-2)10-13(15)8-9-19-18/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.032 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.88747	SlogP: 3.10587	Reactive groups: 0

Topological Properties
Globularity: 0.0407189	Sterimol/B1: 3.05426	Sterimol/B2: 3.18677	Sterimol/B3: 5.65665
Sterimol/B4: 6.25081	Sterimol/L: 16.7721

Surface and Volume Properties
Accessible surface: 540.789	Positive charged surface: 430.659	Negative charged surface: 110.13	Volume: 293.75
Hydrophobic surface: 499.857	Hydrophilic surface: 40.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.