MMsINC Database Search


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MMsINC code: MMs02844601

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCC[NH+]1CCCC1

InChI:

InChI=1/C21H25NO3/c23-20(25-17-9-16-22-14-7-8-15-22)21(24,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,24H,7-9,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6827 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.95962	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.0656481	Sterimol/B1: 2.54888	Sterimol/B2: 3.54693	Sterimol/B3: 3.66628
Sterimol/B4: 9.00931	Sterimol/L: 17.9964

Surface and Volume Properties
Accessible surface: 645.146	Positive charged surface: 446.166	Negative charged surface: 198.98	Volume: 353.375
Hydrophobic surface: 571.545	Hydrophilic surface: 73.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02844600
PUBCHEM-ZINC02002864