MMsINC Database Search


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MMsINC code: MMs02335777

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OC(C([NH3+])CCC)c1ccccc1

InChI:

InChI=1/C11H17NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10-11,13H,2,6,12H2,1H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0446 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.86707	SlogP: 1.2261	Reactive groups: 0

Topological Properties
Globularity: 0.102211	Sterimol/B1: 2.86893	Sterimol/B2: 3.61094	Sterimol/B3: 3.61924
Sterimol/B4: 4.07801	Sterimol/L: 13.5936

Surface and Volume Properties
Accessible surface: 415.799	Positive charged surface: 299.845	Negative charged surface: 115.954	Volume: 200.875
Hydrophobic surface: 313.219	Hydrophilic surface: 102.58

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

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:

MMs02335776
NCID-ZINC01707602