MMsINC Database Search


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MMsINC code: MMs00487578

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

Oc1ccc(cc1)C(=O)CC[NH+](C)C

InChI:

InChI=1/C11H15NO2/c1-12(2)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,13H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8867 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.08326	SlogP: 0.1095	Reactive groups: 0

Topological Properties
Globularity: 0.035021	Sterimol/B1: 2.46084	Sterimol/B2: 2.63479	Sterimol/B3: 3.53655
Sterimol/B4: 5.12726	Sterimol/L: 14.4541

Surface and Volume Properties
Accessible surface: 426.771	Positive charged surface: 314.566	Negative charged surface: 112.205	Volume: 204.25
Hydrophobic surface: 289.002	Hydrophilic surface: 137.769

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:

MMs00487577
CHEMBLOCK-ZINC00036649