MMsINC Database Search


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MMsINC code: MMs02867236

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C(=O)c1cc(NC(=O)C(CCCC)CC)ccc1)CC

InChI:

InChI=1/C17H25NO3/c1-4-7-9-13(5-2)16(19)18-15-11-8-10-14(12-15)17(20)21-6-3/h8,10-13H,4-7,9H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6965 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -4.76769	SlogP: 4.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0418813	Sterimol/B1: 2.5156	Sterimol/B2: 3.90712	Sterimol/B3: 4.64253
Sterimol/B4: 5.09049	Sterimol/L: 20.522

Surface and Volume Properties
Accessible surface: 598.301	Positive charged surface: 414.826	Negative charged surface: 183.475	Volume: 305.25
Hydrophobic surface: 463.465	Hydrophilic surface: 134.836

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.