MMsINC Database Search


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MMsINC code: MMs00288559

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C1CC(Cc2[nH]c(C(=O)[O-])c(c12)C)(C)C

InChI:

InChI=1/C12H15NO3/c1-6-9-7(13-10(6)11(15)16)4-12(2,3)5-8(9)14/h13H,4-5H2,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7638 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.12717	SlogP: 0.84169	Reactive groups: 0

Topological Properties
Globularity: 0.115594	Sterimol/B1: 2.96548	Sterimol/B2: 3.18596	Sterimol/B3: 3.4899
Sterimol/B4: 6.22337	Sterimol/L: 12.3336

Surface and Volume Properties
Accessible surface: 410.097	Positive charged surface: 246.151	Negative charged surface: 163.946	Volume: 211
Hydrophobic surface: 230.952	Hydrophilic surface: 179.145

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

MMs00288558
ASINEX-ZINC03327262