MMsINC Database Search


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MMsINC code: MMs02844957

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(C(C(=O)[O-])c1ccccc1)c1ccccc1C

InChI:

InChI=1/C15H14O3/c1-11-7-5-6-10-13(11)18-14(15(16)17)12-8-3-2-4-9-12/h2-10,14H,1H3,(H,16,17)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1088 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.61992	SlogP: 1.96052	Reactive groups: 0

Topological Properties
Globularity: 0.0934488	Sterimol/B1: 2.26325	Sterimol/B2: 3.31327	Sterimol/B3: 4.53152
Sterimol/B4: 7.25155	Sterimol/L: 13.9627

Surface and Volume Properties
Accessible surface: 465.229	Positive charged surface: 234.134	Negative charged surface: 231.095	Volume: 239.75
Hydrophobic surface: 392.988	Hydrophilic surface: 72.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02844956
PUBCHEM-ZINC02003664