MMsINC Database Search


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MMsINC code: MMs02417118

Type: Neutral
Formula: C₁₆H₁₃FO₂

SMILES:

FC1(CC1(c1ccccc1)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H13FO2/c17-16(14(18)19)11-15(16,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5575 kcal/mol

Physical Properties
Molecular Weight: 256.276 g/mol	logS: -3.60707	SlogP: 3.5892	Reactive groups: 0

Topological Properties
Globularity: 0.225822	Sterimol/B1: 2.20624	Sterimol/B2: 3.20817	Sterimol/B3: 4.1284
Sterimol/B4: 7.6913	Sterimol/L: 12.0021

Surface and Volume Properties
Accessible surface: 458.572	Positive charged surface: 249.308	Negative charged surface: 209.265	Volume: 243.25
Hydrophobic surface: 342.315	Hydrophilic surface: 116.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02417119
NCID-ZINC04934340