MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02989654

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C18H21NO3/c1-11(2)15-10-16(12(3)9-17(15)20)19-18(21)13-5-7-14(22-4)8-6-13/h5-11,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7206 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.39468	SlogP: 4.08492	Reactive groups: 0

Topological Properties
Globularity: 0.0433379	Sterimol/B1: 2.24934	Sterimol/B2: 3.07411	Sterimol/B3: 4.15361
Sterimol/B4: 7.9794	Sterimol/L: 16.6781

Surface and Volume Properties
Accessible surface: 562.939	Positive charged surface: 377.969	Negative charged surface: 184.97	Volume: 302
Hydrophobic surface: 446.237	Hydrophilic surface: 116.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.