MMsINC Database Search


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MMsINC code: MMs01225902

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3793 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.67838	SlogP: 3.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0404979	Sterimol/B1: 3.41259	Sterimol/B2: 3.61715	Sterimol/B3: 3.61856
Sterimol/B4: 4.34113	Sterimol/L: 18.0727

Surface and Volume Properties
Accessible surface: 515.097	Positive charged surface: 269.635	Negative charged surface: 245.462	Volume: 252.625
Hydrophobic surface: 400.507	Hydrophilic surface: 114.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01225901
ENAMINE-ZINC00160737