MMsINC Database Search


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MMsINC code: MMs03315950

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-4-6-11(3)14(17)16-13-9-7-12(8-10-13)15(18)19-5-2/h7-11H,4-6H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1614 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.73725	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0317454	Sterimol/B1: 2.41327	Sterimol/B2: 2.50004	Sterimol/B3: 4.19623
Sterimol/B4: 6.5605	Sterimol/L: 18.3857

Surface and Volume Properties
Accessible surface: 551.188	Positive charged surface: 374.412	Negative charged surface: 176.776	Volume: 272.875
Hydrophobic surface: 412.986	Hydrophilic surface: 138.202

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.