MMsINC Database Search


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MMsINC code: MMs01073603

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O=C(CC(CC(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C12H14O3/c1-9(13)7-11(8-12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8039 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -1.65331	SlogP: 0.8893	Reactive groups: 1

Topological Properties
Globularity: 0.186711	Sterimol/B1: 2.55613	Sterimol/B2: 3.64767	Sterimol/B3: 3.87291
Sterimol/B4: 5.7512	Sterimol/L: 12.5552

Surface and Volume Properties
Accessible surface: 416.527	Positive charged surface: 213.886	Negative charged surface: 202.641	Volume: 204.25
Hydrophobic surface: 292.223	Hydrophilic surface: 124.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01073602
CHEMSTAR-ZINC00192683