MMsINC Database Search


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MMsINC code: MMs00709965

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-13-8-10-15(11-9-13)18(21)19-16(12-17(20)22-2)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6273 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.06292	SlogP: 3.12472	Reactive groups: 1

Topological Properties
Globularity: 0.118864	Sterimol/B1: 3.35178	Sterimol/B2: 4.36473	Sterimol/B3: 5.5822
Sterimol/B4: 7.76238	Sterimol/L: 14.3266

Surface and Volume Properties
Accessible surface: 577.482	Positive charged surface: 355.751	Negative charged surface: 221.731	Volume: 299.375
Hydrophobic surface: 517.561	Hydrophilic surface: 59.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.