MMsINC Database Search


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MMsINC code: MMs00054838

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

O(C)c1ccccc1-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1434 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -4.09149	SlogP: 1.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0854487	Sterimol/B1: 2.39208	Sterimol/B2: 2.61888	Sterimol/B3: 3.80651
Sterimol/B4: 7.43232	Sterimol/L: 13.5531

Surface and Volume Properties
Accessible surface: 448.26	Positive charged surface: 250.629	Negative charged surface: 194.374	Volume: 222
Hydrophobic surface: 356.742	Hydrophilic surface: 91.518

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:

MMs00054837
APOLLO-ZINC02574066