MMsINC Database Search


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MMsINC code: MMs00005268

Type: Ionized
Formula: C₁₃H₁₄FO₂-

SMILES:

Fc1cc(ccc1)C1(CCCCC1)C(=O)[O-]

InChI:

InChI=1/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4836 kcal/mol

Physical Properties
Molecular Weight: 221.251 g/mol	logS: -3.81834	SlogP: 1.7775	Reactive groups: 0

Topological Properties
Globularity: 0.151036	Sterimol/B1: 2.54201	Sterimol/B2: 3.11518	Sterimol/B3: 4.61601
Sterimol/B4: 5.04148	Sterimol/L: 12.2645

Surface and Volume Properties
Accessible surface: 406.703	Positive charged surface: 231.132	Negative charged surface: 175.572	Volume: 209.5
Hydrophobic surface: 346.302	Hydrophilic surface: 60.401

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:

MMs00005267
ACROSORGANICS-ZINC00155786