MMsINC Database Search


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MMsINC code: MMs03018452

Type: Ionized
Formula: C₁₅H₁₂FO₂-

SMILES:

Fc1cc(ccc1)-c1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C15H13FO2/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(16)9-13/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0442 kcal/mol

Physical Properties
Molecular Weight: 243.257 g/mol	logS: -4.59933	SlogP: 2.3461	Reactive groups: 0

Topological Properties
Globularity: 0.0697024	Sterimol/B1: 2.23835	Sterimol/B2: 3.08804	Sterimol/B3: 4.30833
Sterimol/B4: 5.06351	Sterimol/L: 14.3953

Surface and Volume Properties
Accessible surface: 464.29	Positive charged surface: 226.38	Negative charged surface: 232.921	Volume: 232.125
Hydrophobic surface: 365.912	Hydrophilic surface: 98.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03018451
PUBCHEM-ZINC03598315