MMsINC Database Search


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MMsINC code: MMs02354587

Type: Neutral
Formula: C₁₈H₃₁NO₂

SMILES:

O(CC(O)CNC(CCCCCC)C)c1cc(ccc1)C

InChI:

InChI=1/C18H31NO2/c1-4-5-6-7-10-16(3)19-13-17(20)14-21-18-11-8-9-15(2)12-18/h8-9,11-12,16-17,19-20H,4-7,10,13-14H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1051 kcal/mol

Physical Properties
Molecular Weight: 293.451 g/mol	logS: -4.39065	SlogP: 3.68322	Reactive groups: 0

Topological Properties
Globularity: 0.0373128	Sterimol/B1: 2.18564	Sterimol/B2: 3.58348	Sterimol/B3: 3.60931
Sterimol/B4: 9.04872	Sterimol/L: 19.912

Surface and Volume Properties
Accessible surface: 646.277	Positive charged surface: 469.723	Negative charged surface: 176.554	Volume: 330.25
Hydrophobic surface: 545.504	Hydrophilic surface: 100.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02354588
NCID-ZINC01731829