MMsINC Database Search


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MMsINC code: MMs02253444

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

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

InChI:

InChI=1/C13H14O4/c14-12(15)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,15)(H,16,17)/p-1/b7-4+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0651 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -2.26361	SlogP: 0.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0569053	Sterimol/B1: 3.26146	Sterimol/B2: 3.40424	Sterimol/B3: 3.77984
Sterimol/B4: 4.4028	Sterimol/L: 14.8526

Surface and Volume Properties
Accessible surface: 462.977	Positive charged surface: 240.172	Negative charged surface: 222.805	Volume: 225.25
Hydrophobic surface: 300.206	Hydrophilic surface: 162.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02253443
NCID-ZINC01600264