MMsINC Database Search


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MMsINC code: MMs00712636

Type: Ionized
Formula: C₁₃H₁₁O₄-

SMILES:

O(CC#C)c1ccc(cc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H12O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h1,4-7,9H,8H2,2H3,(H,14,15)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2279 kcal/mol

Physical Properties
Molecular Weight: 231.227 g/mol	logS: -3.13996	SlogP: 0.470308	Reactive groups: 0

Topological Properties
Globularity: 0.0180855	Sterimol/B1: 2.25836	Sterimol/B2: 2.38211	Sterimol/B3: 2.58929
Sterimol/B4: 7.25945	Sterimol/L: 16.3864

Surface and Volume Properties
Accessible surface: 482.135	Positive charged surface: 254.48	Negative charged surface: 227.655	Volume: 225.25
Hydrophobic surface: 331.25	Hydrophilic surface: 150.885

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:

MMs00712635
CHEMBRIDGE-ZINC02597290