MMsINC Database Search


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MMsINC code: MMs02291006

Type: Neutral
Formula: C₁₄H₁₅FO

SMILES:

Fc1cc(ccc1)\C=C\1/CCCCCC/1=O

InChI:

InChI=1/C14H15FO/c15-13-7-4-5-11(10-13)9-12-6-2-1-3-8-14(12)16/h4-5,7,9-10H,1-3,6,8H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3777 kcal/mol

Physical Properties
Molecular Weight: 218.271 g/mol	logS: -3.64507	SlogP: 3.7423	Reactive groups: 1

Topological Properties
Globularity: 0.0632617	Sterimol/B1: 2.55263	Sterimol/B2: 2.64799	Sterimol/B3: 3.60441
Sterimol/B4: 5.89915	Sterimol/L: 12.8395

Surface and Volume Properties
Accessible surface: 412.163	Positive charged surface: 236.464	Negative charged surface: 175.699	Volume: 215.75
Hydrophobic surface: 376.583	Hydrophilic surface: 35.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.