MMsINC Database Search


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MMsINC code: MMs02685240

Type: Ionized
Formula: C₁₆H₁₂FO₃-

SMILES:

Fc1cc(ccc1)COc1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H13FO3/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5708 kcal/mol

Physical Properties
Molecular Weight: 271.267 g/mol	logS: -4.23381	SlogP: 2.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0308835	Sterimol/B1: 2.27364	Sterimol/B2: 2.68522	Sterimol/B3: 3.79322
Sterimol/B4: 4.51176	Sterimol/L: 17.9778

Surface and Volume Properties
Accessible surface: 510.775	Positive charged surface: 244.641	Negative charged surface: 266.134	Volume: 253.375
Hydrophobic surface: 392.739	Hydrophilic surface: 118.036

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:

MMs02685239
PUBCHEM-ZINC00446681