MMsINC Database Search


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MMsINC code: MMs00001306

Type: Ionized
Formula: C₁₂H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-2-3-8-16-10-6-4-9(5-7-10)11(13)12(14)15/h4-7,11H,2-3,8,13H2,1H3,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4315 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -2.40067	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0357857	Sterimol/B1: 3.35939	Sterimol/B2: 3.56486	Sterimol/B3: 4.01181
Sterimol/B4: 4.39107	Sterimol/L: 15.4433

Surface and Volume Properties
Accessible surface: 466.804	Positive charged surface: 290.462	Negative charged surface: 176.342	Volume: 223.5
Hydrophobic surface: 306.264	Hydrophilic surface: 160.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00001305
ACDBLOCKS-ZINC03676960