MMsINC Database Search


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MMsINC code: MMs00005270

Type: Ionized
Formula: C₁₂H₁₂FO₂-

SMILES:

Fc1ccc(cc1)C1(CCCC1)C(=O)[O-]

InChI:

InChI=1/C12H13FO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7895 kcal/mol

Physical Properties
Molecular Weight: 207.224 g/mol	logS: -3.30312	SlogP: 1.3874	Reactive groups: 0

Topological Properties
Globularity: 0.207517	Sterimol/B1: 2.78114	Sterimol/B2: 3.88068	Sterimol/B3: 4.10473
Sterimol/B4: 5.80427	Sterimol/L: 11.2259

Surface and Volume Properties
Accessible surface: 384.428	Positive charged surface: 206.625	Negative charged surface: 177.802	Volume: 193.875
Hydrophobic surface: 316.086	Hydrophilic surface: 68.342

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

MMs00005269
ACROSORGANICS-ZINC00155787