MMsINC Database Search


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MMsINC code: MMs01628236

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(C)c(NC(=O)c2ccc(cc2)CC)cc1OC

InChI:

InChI=1/C18H21NO3/c1-5-13-6-8-14(9-7-13)18(20)19-15-11-17(22-4)16(21-3)10-12(15)2/h6-11H,5H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1831 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.60524	SlogP: 3.82689	Reactive groups: 0

Topological Properties
Globularity: 0.0256796	Sterimol/B1: 2.29532	Sterimol/B2: 4.04142	Sterimol/B3: 4.98237
Sterimol/B4: 5.87137	Sterimol/L: 18.4585

Surface and Volume Properties
Accessible surface: 574.877	Positive charged surface: 406.919	Negative charged surface: 167.958	Volume: 302.75
Hydrophobic surface: 508.45	Hydrophilic surface: 66.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.