MMsINC Database Search


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MMsINC code: MMs03465446

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

Oc1cc2CC([NH+](C)C)CCc2cc1O

InChI:

InChI=1/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4987 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -0.95515	SlogP: 0.09954	Reactive groups: 0

Topological Properties
Globularity: 0.0461416	Sterimol/B1: 2.25109	Sterimol/B2: 2.57455	Sterimol/B3: 3.27907
Sterimol/B4: 6.08088	Sterimol/L: 13.2055

Surface and Volume Properties
Accessible surface: 418.608	Positive charged surface: 329.645	Negative charged surface: 88.9632	Volume: 216
Hydrophobic surface: 281.21	Hydrophilic surface: 137.398

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

search links for this molecule:

Parent related molecule:

MMs03465445
PUBCHEM-ZINC05965151