MMsINC Database Search


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MMsINC code: MMs03420128

Type: Neutral
Formula: C₁₀H₁₁FO₃

SMILES:

Fc1ccc(cc1)C(O)C(OCC)=O

InChI:

InChI=1/C10H11FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,12H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6674 kcal/mol

Physical Properties
Molecular Weight: 198.193 g/mol	logS: -2.18626	SlogP: 1.5177	Reactive groups: 0

Topological Properties
Globularity: 0.151442	Sterimol/B1: 2.77139	Sterimol/B2: 3.14764	Sterimol/B3: 3.8074
Sterimol/B4: 5.8758	Sterimol/L: 11.5814

Surface and Volume Properties
Accessible surface: 401.883	Positive charged surface: 231.055	Negative charged surface: 170.828	Volume: 181.75
Hydrophobic surface: 304.159	Hydrophilic surface: 97.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.