MMsINC Database Search


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MMsINC code: MMs02354101

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O(CCOCC[NH+](C)C1CCCCC1)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0056 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -2.97292	SlogP: 1.938	Reactive groups: 0

Topological Properties
Globularity: 0.134011	Sterimol/B1: 2.28483	Sterimol/B2: 3.72277	Sterimol/B3: 5.48159
Sterimol/B4: 7.02409	Sterimol/L: 14.4116

Surface and Volume Properties
Accessible surface: 560.028	Positive charged surface: 466.54	Negative charged surface: 93.4878	Volume: 334.375
Hydrophobic surface: 528.837	Hydrophilic surface: 31.191

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:

MMs02354100
NCID-ZINC01731202