MMsINC Database Search


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MMsINC code: MMs00608842

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc2c(CC(=O)NC2c2ccccc2C)cc1OC

InChI:

InChI=1/C18H19NO3/c1-11-6-4-5-7-13(11)18-14-10-16(22-3)15(21-2)8-12(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1431 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.05746	SlogP: 2.86939	Reactive groups: 0

Topological Properties
Globularity: 0.217457	Sterimol/B1: 2.04501	Sterimol/B2: 5.82546	Sterimol/B3: 5.89412
Sterimol/B4: 6.36663	Sterimol/L: 14.2071

Surface and Volume Properties
Accessible surface: 527.838	Positive charged surface: 371.77	Negative charged surface: 156.068	Volume: 290.5
Hydrophobic surface: 447.093	Hydrophilic surface: 80.745

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.