MMsINC Database Search


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MMsINC code: MMs01451244

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1cccc(C)c1C)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-12-8-7-11-16(13(12)2)18(21)22-14(3)17(20)19-15-9-5-4-6-10-15/h4-11,14H,1-3H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.499 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.03809	SlogP: 3.48744	Reactive groups: 0

Topological Properties
Globularity: 0.0540523	Sterimol/B1: 2.69458	Sterimol/B2: 4.06238	Sterimol/B3: 4.5086
Sterimol/B4: 4.63696	Sterimol/L: 17.6262

Surface and Volume Properties
Accessible surface: 566.393	Positive charged surface: 330.975	Negative charged surface: 235.418	Volume: 298.625
Hydrophobic surface: 490.509	Hydrophilic surface: 75.884

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.