MMsINC Database Search


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MMsINC code: MMs01232318

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(ccc2C)C)cc1)CC

InChI:

InChI=1/C18H19NO3/c1-4-22-18(21)14-7-9-15(10-8-14)19-17(20)16-11-12(2)5-6-13(16)3/h5-11H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1968 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.01165	SlogP: 3.73244	Reactive groups: 0

Topological Properties
Globularity: 0.0149888	Sterimol/B1: 2.5474	Sterimol/B2: 3.30324	Sterimol/B3: 3.83247
Sterimol/B4: 5.95715	Sterimol/L: 18.8139

Surface and Volume Properties
Accessible surface: 579.508	Positive charged surface: 361.035	Negative charged surface: 218.473	Volume: 296.875
Hydrophobic surface: 489.81	Hydrophilic surface: 89.698

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.