MMsINC Database Search


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MMsINC code: MMs01445448

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C15H19NO3/c1-11-5-4-6-12(9-11)15(18)19-10-14(17)16-13-7-2-3-8-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1243 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.36902	SlogP: 2.21062	Reactive groups: 0

Topological Properties
Globularity: 0.0297502	Sterimol/B1: 2.88171	Sterimol/B2: 3.21264	Sterimol/B3: 3.78731
Sterimol/B4: 5.40346	Sterimol/L: 17.6435

Surface and Volume Properties
Accessible surface: 534.465	Positive charged surface: 352.836	Negative charged surface: 181.629	Volume: 261.875
Hydrophobic surface: 452.973	Hydrophilic surface: 81.492

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.