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MMsINC code: MMs00091267

Type: Neutral
Formula: C₁₈H₂₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(O)(CCN1CCCCC1)CC

InChI:

InChI=1/C18H29NO2/c1-3-18(20,12-15-19-13-6-5-7-14-19)16-8-10-17(11-9-16)21-4-2/h8-11,20H,3-7,12-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.032 kcal/mol

Physical Properties
Molecular Weight: 291.435 g/mol	logS: -2.91628	SlogP: 3.8704	Reactive groups: 0

Topological Properties
Globularity: 0.0601865	Sterimol/B1: 2.09717	Sterimol/B2: 2.36528	Sterimol/B3: 4.62847
Sterimol/B4: 8.11178	Sterimol/L: 17.2252

Surface and Volume Properties
Accessible surface: 584.351	Positive charged surface: 448.83	Negative charged surface: 135.521	Volume: 317.5
Hydrophobic surface: 504.163	Hydrophilic surface: 80.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00091268
ASINEX-ZINC00201375