MMsINC Database Search


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MMsINC code: MMs03221962

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])C(N)(C(C)C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-8(2)11(12,10(13)14)9-6-4-3-5-7-9/h3-8H,12H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6186 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.03684	SlogP: 0.558	Reactive groups: 0

Topological Properties
Globularity: 0.190283	Sterimol/B1: 3.80065	Sterimol/B2: 3.83117	Sterimol/B3: 3.97321
Sterimol/B4: 4.6426	Sterimol/L: 11.4368

Surface and Volume Properties
Accessible surface: 380.924	Positive charged surface: 216.641	Negative charged surface: 164.283	Volume: 196.125
Hydrophobic surface: 250.041	Hydrophilic surface: 130.883

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

MMs03221961
PUBCHEM-ZINC05189426