MMsINC Database Search


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MMsINC code: MMs00589164

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2C)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5253 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.86494	SlogP: 3.81252	Reactive groups: 0

Topological Properties
Globularity: 0.0300284	Sterimol/B1: 2.03688	Sterimol/B2: 3.19323	Sterimol/B3: 4.04513
Sterimol/B4: 6.52317	Sterimol/L: 18.6543

Surface and Volume Properties
Accessible surface: 570.003	Positive charged surface: 345.375	Negative charged surface: 224.628	Volume: 297.25
Hydrophobic surface: 470.656	Hydrophilic surface: 99.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.