MMsINC Database Search


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MMsINC code: MMs03238533

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])C(Cc1cc(N)ccc1)CC

InChI:

InChI=1/C11H15NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9H,2,6,12H2,1H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2048 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -1.99599	SlogP: 0.58737	Reactive groups: 0

Topological Properties
Globularity: 0.0781633	Sterimol/B1: 2.99132	Sterimol/B2: 3.62418	Sterimol/B3: 4.02312
Sterimol/B4: 5.35873	Sterimol/L: 12.5536

Surface and Volume Properties
Accessible surface: 409.986	Positive charged surface: 245.261	Negative charged surface: 164.724	Volume: 195
Hydrophobic surface: 255.858	Hydrophilic surface: 154.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03238532
PUBCHEM-ZINC05316978