MMsINC Database Search


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MMsINC code: MMs02542691

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

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

InChI:

InChI=1/C13H14O3/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13(15)16/h3-9H,1-2H3,(H,15,16)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7089 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -3.95626	SlogP: 1.2988	Reactive groups: 1

Topological Properties
Globularity: 0.0605271	Sterimol/B1: 2.47165	Sterimol/B2: 3.06365	Sterimol/B3: 4.59864
Sterimol/B4: 5.1996	Sterimol/L: 15.1574

Surface and Volume Properties
Accessible surface: 454.103	Positive charged surface: 238.273	Negative charged surface: 215.831	Volume: 219.5
Hydrophobic surface: 267.487	Hydrophilic surface: 186.616

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02542690
OAKWOOD-ZINC00153577