MMsINC Database Search


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MMsINC code: MMs00800032

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CCCCOc1cc(OCCCC)ccc1

InChI:

InChI=1/C18H29NO3/c1-2-3-12-21-17-7-6-8-18(16-17)22-13-5-4-9-19-10-14-20-15-11-19/h6-8,16H,2-5,9-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8343 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -3.09836	SlogP: 1.9396	Reactive groups: 0

Topological Properties
Globularity: 0.0152342	Sterimol/B1: 2.21308	Sterimol/B2: 3.15104	Sterimol/B3: 3.25016
Sterimol/B4: 6.60627	Sterimol/L: 22.7746

Surface and Volume Properties
Accessible surface: 656.12	Positive charged surface: 530.364	Negative charged surface: 125.756	Volume: 335.375
Hydrophobic surface: 586.945	Hydrophilic surface: 69.175

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

search links for this molecule:

Parent related molecule:

MMs00800031
CHEMBRIDGE-ZINC04842685