MMsINC Database Search


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MMsINC code: MMs02826177

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

OC1(CCCC1)C(C(OCCC[NH+](C)C)=O)c1ccccc1

InChI:

InChI=1/C18H27NO3/c1-19(2)13-8-14-22-17(20)16(15-9-4-3-5-10-15)18(21)11-6-7-12-18/h3-5,9-10,16,21H,6-8,11-14H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6133 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -2.53129	SlogP: 1.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0816391	Sterimol/B1: 2.37283	Sterimol/B2: 4.62312	Sterimol/B3: 5.02266
Sterimol/B4: 5.84382	Sterimol/L: 16.7391

Surface and Volume Properties
Accessible surface: 599.621	Positive charged surface: 469.486	Negative charged surface: 130.134	Volume: 326.625
Hydrophobic surface: 488.45	Hydrophilic surface: 111.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02826176
PUBCHEM-ZINC01852117