MMsINC Database Search


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MMsINC code: MMs03418165

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

Oc1ccc(cc1)CC([NH2+]CC)C

InChI:

InChI=1/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.225 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.45493	SlogP: 0.90647	Reactive groups: 0

Topological Properties
Globularity: 0.176022	Sterimol/B1: 2.11783	Sterimol/B2: 3.76894	Sterimol/B3: 3.78354
Sterimol/B4: 7.02303	Sterimol/L: 11.4306

Surface and Volume Properties
Accessible surface: 422.784	Positive charged surface: 294.202	Negative charged surface: 128.582	Volume: 203.25
Hydrophobic surface: 316.834	Hydrophilic surface: 105.95

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

MMs03418164
PUBCHEM-ZINC05853375