MMsINC Database Search


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MMsINC code: MMs02267267

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

O(C)c1cc2cc(ccc2cc1OC)CC(=O)[O-]

InChI:

InChI=1/C14H14O4/c1-17-12-7-10-4-3-9(6-14(15)16)5-11(10)8-13(12)18-2/h3-5,7-8H,6H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0617 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -3.65484	SlogP: 1.14937	Reactive groups: 0

Topological Properties
Globularity: 0.0330241	Sterimol/B1: 2.20097	Sterimol/B2: 2.88697	Sterimol/B3: 3.31326
Sterimol/B4: 7.33671	Sterimol/L: 13.9467

Surface and Volume Properties
Accessible surface: 467.535	Positive charged surface: 299.586	Negative charged surface: 157.38	Volume: 234
Hydrophobic surface: 366.908	Hydrophilic surface: 100.627

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:

MMs02267266
NCID-ZINC01618451