MMsINC Database Search


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MMsINC code: MMs00001322

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])C(N)(CC)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO2/c1-3-11(12,10(13)14)9-6-4-8(2)5-7-9/h4-7H,3,12H2,1-2H3,(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)=65.6774 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.30899	SlogP: 0.62042	Reactive groups: 0

Topological Properties
Globularity: 0.0783556	Sterimol/B1: 2.90393	Sterimol/B2: 3.62661	Sterimol/B3: 3.84564
Sterimol/B4: 5.0341	Sterimol/L: 12.1282

Surface and Volume Properties
Accessible surface: 395.327	Positive charged surface: 225.43	Negative charged surface: 169.897	Volume: 194.875
Hydrophobic surface: 270.198	Hydrophilic surface: 125.129

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:

MMs00001321
ACDBLOCKS-ZINC03677056