MMsINC Database Search


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MMsINC code: MMs00258116

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCCCC2)cc1)CCCC

InChI:

InChI=1/C18H25NO3/c1-2-3-13-22-18(21)15-9-11-16(12-10-15)19-17(20)14-7-5-4-6-8-14/h9-12,14H,2-8,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5684 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.86742	SlogP: 4.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0229652	Sterimol/B1: 2.73012	Sterimol/B2: 3.19688	Sterimol/B3: 3.7266
Sterimol/B4: 4.90145	Sterimol/L: 21.3326

Surface and Volume Properties
Accessible surface: 606.961	Positive charged surface: 437.769	Negative charged surface: 169.192	Volume: 314.375
Hydrophobic surface: 513.371	Hydrophilic surface: 93.59

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.