MMsINC Database Search


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MMsINC code: MMs02521141

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)CCC(=O)C

InChI:

InChI=1/C13H13NO3/c1-8(15)5-6-9-7-14-12-10(9)3-2-4-11(12)13(16)17/h2-4,7,14H,5-6H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9718 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.16029	SlogP: 1.05297	Reactive groups: 1

Topological Properties
Globularity: 0.067507	Sterimol/B1: 2.11991	Sterimol/B2: 4.14566	Sterimol/B3: 4.45205
Sterimol/B4: 4.86064	Sterimol/L: 14.6359

Surface and Volume Properties
Accessible surface: 438.789	Positive charged surface: 233.924	Negative charged surface: 200.339	Volume: 217
Hydrophobic surface: 283.811	Hydrophilic surface: 154.978

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:

MMs02521140
NIH-ZINC00289959