MMsINC Database Search


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MMsINC code: MMs02547027

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(CC)c1cc(ccc1)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H14O3/c1-2-18-12-7-5-6-11(10-12)13-8-3-4-9-14(13)15(16)17/h3-10H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9608 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -4.4187	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.108392	Sterimol/B1: 3.01346	Sterimol/B2: 3.20005	Sterimol/B3: 5.19121
Sterimol/B4: 6.24217	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 476.128	Positive charged surface: 265.575	Negative charged surface: 209.415	Volume: 237.75
Hydrophobic surface: 375.665	Hydrophilic surface: 100.463

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:

MMs02547026
OAKWOOD-ZINC02581009