MMsINC Database Search


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MMsINC code: MMs02543165

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

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

InChI:

InChI=1/C15H14O3/c1-18-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8335 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -4.15296	SlogP: 1.65457	Reactive groups: 0

Topological Properties
Globularity: 0.0406121	Sterimol/B1: 3.24545	Sterimol/B2: 3.26636	Sterimol/B3: 3.38673
Sterimol/B4: 4.42279	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 475.842	Positive charged surface: 272.478	Negative charged surface: 198.235	Volume: 239.375
Hydrophobic surface: 380.919	Hydrophilic surface: 94.923

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:

MMs02543164
OAKWOOD-ZINC01259047