MMsINC Database Search


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MMsINC code: MMs00801975

Type: Neutral
Formula: C₁₈H₂₇NO₃

SMILES:

O(CCOCCN(CC=C)CC=C)c1ccccc1OCC

InChI:

InChI=1/C18H27NO3/c1-4-11-19(12-5-2)13-14-20-15-16-22-18-10-8-7-9-17(18)21-6-3/h4-5,7-10H,1-2,6,11-16H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.558 kcal/mol

Physical Properties
Molecular Weight: 305.418 g/mol	logS: -2.84584	SlogP: 3.1547	Reactive groups: 0

Topological Properties
Globularity: 0.136327	Sterimol/B1: 2.17974	Sterimol/B2: 4.37027	Sterimol/B3: 4.9179
Sterimol/B4: 8.76423	Sterimol/L: 15.7143

Surface and Volume Properties
Accessible surface: 643.03	Positive charged surface: 478.12	Negative charged surface: 164.91	Volume: 330
Hydrophobic surface: 529.204	Hydrophilic surface: 113.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00801976
CHEMBRIDGE-ZINC04845548