MMsINC Database Search


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MMsINC code: MMs00004401

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7185 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -1.7603	SlogP: 0.408	Reactive groups: 0

Topological Properties
Globularity: 0.0163587	Sterimol/B1: 2.38727	Sterimol/B2: 2.38961	Sterimol/B3: 3.09642
Sterimol/B4: 5.27696	Sterimol/L: 15.1669

Surface and Volume Properties
Accessible surface: 421.926	Positive charged surface: 253.182	Negative charged surface: 168.744	Volume: 195.125
Hydrophobic surface: 283.852	Hydrophilic surface: 138.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00004400
ACROSORGANICS-ZINC00133166