MMsINC Database Search


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MMsINC code: MMs03281612

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(CN(C(=O)C)C1CCCCC1)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H25NO3/c1-14(20)19(17-11-7-4-8-12-17)13-18(22-15(2)21)16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.661 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.31905	SlogP: 3.5675	Reactive groups: 0

Topological Properties
Globularity: 0.236384	Sterimol/B1: 2.56736	Sterimol/B2: 3.92494	Sterimol/B3: 5.62992
Sterimol/B4: 7.69683	Sterimol/L: 14.157

Surface and Volume Properties
Accessible surface: 536.855	Positive charged surface: 342.361	Negative charged surface: 194.494	Volume: 310
Hydrophobic surface: 485.542	Hydrophilic surface: 51.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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.