MMsINC Database Search


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MMsINC code: MMs00716367

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C17H25NO3/c1-4-7-12-21-17(20)14-8-10-15(11-9-14)18-16(19)13(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1737 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -4.45424	SlogP: 4.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0355235	Sterimol/B1: 3.11922	Sterimol/B2: 3.29132	Sterimol/B3: 4.16089
Sterimol/B4: 4.95645	Sterimol/L: 20.0368

Surface and Volume Properties
Accessible surface: 604.407	Positive charged surface: 417.987	Negative charged surface: 186.42	Volume: 306.625
Hydrophobic surface: 474.758	Hydrophilic surface: 129.649

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.