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MMsINC code: MMs00798513

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O1C(C[NH+](CC1C)CCCOc1ccccc1OCC=C)C

InChI:

InChI=1/C18H27NO3/c1-4-11-20-17-8-5-6-9-18(17)21-12-7-10-19-13-15(2)22-16(3)14-19/h4-6,8-9,15-16H,1,7,10-14H2,2-3H3/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1489 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -3.00304	SlogP: 1.7124	Reactive groups: 0

Topological Properties
Globularity: 0.045086	Sterimol/B1: 2.33309	Sterimol/B2: 4.76441	Sterimol/B3: 4.86113
Sterimol/B4: 7.57637	Sterimol/L: 17.1322

Surface and Volume Properties
Accessible surface: 642.747	Positive charged surface: 471.71	Negative charged surface: 171.037	Volume: 329.375
Hydrophobic surface: 511.147	Hydrophilic surface: 131.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00798512
CHEMBRIDGE-ZINC04841334