MMsINC Database Search


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MMsINC code: MMs01228162

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+]1CCCCC1

InChI:

InChI=1/C15H23NO2/c17-15(11-16-9-5-2-6-10-16)13-18-12-14-7-3-1-4-8-14/h1,3-4,7-8,15,17H,2,5-6,9-13H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9908 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -1.92619	SlogP: 0.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0587743	Sterimol/B1: 3.00152	Sterimol/B2: 3.06993	Sterimol/B3: 3.95158
Sterimol/B4: 4.90303	Sterimol/L: 16.3849

Surface and Volume Properties
Accessible surface: 534.12	Positive charged surface: 408.014	Negative charged surface: 126.106	Volume: 272.5
Hydrophobic surface: 479.015	Hydrophilic surface: 55.105

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:

MMs01228161
ENAMINE-ZINC00293246