MMsINC Database Search


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MMsINC code: MMs02252852

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)C1CCCCC1C(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H19NO3/c1-19-15(18)13-10-6-5-9-12(13)14(17)16-11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,16,17)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9613 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.09092	SlogP: 2.6045	Reactive groups: 0

Topological Properties
Globularity: 0.128934	Sterimol/B1: 1.969	Sterimol/B2: 3.51241	Sterimol/B3: 3.99542
Sterimol/B4: 8.49627	Sterimol/L: 13.0909

Surface and Volume Properties
Accessible surface: 494.405	Positive charged surface: 352.886	Negative charged surface: 141.518	Volume: 258.625
Hydrophobic surface: 450.358	Hydrophilic surface: 44.047

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

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.