MMsINC Database Search


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MMsINC code: MMs00408558

Type: Ionized
Formula: C₁₄H₁₀FO₃-

SMILES:

Fc1cc(ccc1)COc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H11FO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4129 kcal/mol

Physical Properties
Molecular Weight: 245.229 g/mol	logS: -3.72799	SlogP: 2.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0646224	Sterimol/B1: 2.3907	Sterimol/B2: 3.75154	Sterimol/B3: 4.54158
Sterimol/B4: 5.12837	Sterimol/L: 14.9741

Surface and Volume Properties
Accessible surface: 459.754	Positive charged surface: 214.767	Negative charged surface: 244.987	Volume: 224
Hydrophobic surface: 363.712	Hydrophilic surface: 96.042

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:

MMs00408557
ASINEX-ZINC04943981