MMsINC Database Search


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MMsINC code: MMs01247337

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.289 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.87135	SlogP: 3.40736	Reactive groups: 0

Topological Properties
Globularity: 0.017627	Sterimol/B1: 1.969	Sterimol/B2: 2.89237	Sterimol/B3: 3.34438
Sterimol/B4: 6.85262	Sterimol/L: 17.9478

Surface and Volume Properties
Accessible surface: 566.674	Positive charged surface: 341.764	Negative charged surface: 224.91	Volume: 296.875
Hydrophobic surface: 502.446	Hydrophilic surface: 64.228

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.