MMsINC Database Search


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MMsINC code: MMs03304834

Type: Neutral
Formula: C₁₈H₂₉NO₂

SMILES:

OC(CC(=O)N(CCCC)CCCC)(C)c1ccccc1

InChI:

InChI=1/C18H29NO2/c1-4-6-13-19(14-7-5-2)17(20)15-18(3,21)16-11-9-8-10-12-16/h8-12,21H,4-7,13-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5197 kcal/mol

Physical Properties
Molecular Weight: 291.435 g/mol	logS: -3.52001	SlogP: 4.0245	Reactive groups: 0

Topological Properties
Globularity: 0.122616	Sterimol/B1: 2.45382	Sterimol/B2: 3.46142	Sterimol/B3: 3.86782
Sterimol/B4: 11.0127	Sterimol/L: 14.5681

Surface and Volume Properties
Accessible surface: 585.427	Positive charged surface: 416.927	Negative charged surface: 168.5	Volume: 319.625
Hydrophobic surface: 482.441	Hydrophilic surface: 102.986

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.