MMsINC Database Search


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MMsINC code: MMs00583922

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(C(CC)C(=O)NC1CCCCCCC1)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-2-17(21-16-13-9-6-10-14-16)18(20)19-15-11-7-4-3-5-8-12-15/h6,9-10,13-15,17H,2-5,7-8,11-12H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.962 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -4.63839	SlogP: 4.0731	Reactive groups: 0

Topological Properties
Globularity: 0.101666	Sterimol/B1: 2.56457	Sterimol/B2: 4.05313	Sterimol/B3: 4.11112
Sterimol/B4: 6.378	Sterimol/L: 15.7905

Surface and Volume Properties
Accessible surface: 555.302	Positive charged surface: 375.396	Negative charged surface: 179.907	Volume: 304.625
Hydrophobic surface: 497.547	Hydrophilic surface: 57.755

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.