MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03460813

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

O(C)c1cc(ccc1O)CC[NH+](C)C

InChI:

InChI=1/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9401 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -0.98184	SlogP: 0.08777	Reactive groups: 0

Topological Properties
Globularity: 0.0782849	Sterimol/B1: 2.42133	Sterimol/B2: 4.11119	Sterimol/B3: 4.3062
Sterimol/B4: 4.69697	Sterimol/L: 12.623

Surface and Volume Properties
Accessible surface: 433.485	Positive charged surface: 362.572	Negative charged surface: 70.9129	Volume: 211.25
Hydrophobic surface: 328.686	Hydrophilic surface: 104.799

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:

MMs03460812
PUBCHEM-ZINC05957987