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MMsINC code: MMs02847088

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])Cc1ccc(NCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5178 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.00164	SlogP: 0.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0372707	Sterimol/B1: 2.68598	Sterimol/B2: 3.00372	Sterimol/B3: 3.16181
Sterimol/B4: 4.61572	Sterimol/L: 14.4748

Surface and Volume Properties
Accessible surface: 427.428	Positive charged surface: 261.344	Negative charged surface: 166.085	Volume: 198.25
Hydrophobic surface: 300.2	Hydrophilic surface: 127.228

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

MMs02847087
PUBCHEM-ZINC02007455