MMsINC Database Search


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MMsINC code: MMs02840933

Type: Ionized
Formula: C₁₀H₁₆NO₂+

SMILES:

Oc1ccc(cc1C)C(O)C([NH3+])C

InChI:

InChI=1/C10H15NO2/c1-6-5-8(3-4-9(6)12)10(13)7(2)11/h3-5,7,10,12-13H,11H2,1-2H3/p+1/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5565 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -0.9486	SlogP: 0.45992	Reactive groups: 0

Topological Properties
Globularity: 0.146941	Sterimol/B1: 2.41525	Sterimol/B2: 3.50968	Sterimol/B3: 3.78498
Sterimol/B4: 5.84474	Sterimol/L: 11.8007

Surface and Volume Properties
Accessible surface: 397.401	Positive charged surface: 280.17	Negative charged surface: 117.231	Volume: 189.875
Hydrophobic surface: 245.221	Hydrophilic surface: 152.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02840932
PUBCHEM-ZINC01998516