MMsINC Database Search


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MMsINC code: MMs02122742

Type: Neutral
Formula: C₁₂H₁₂FNO₃

SMILES:

Fc1ccc(cc1NC(=O)C1CC1C(O)=O)C

InChI:

InChI=1/C12H12FNO3/c1-6-2-3-9(13)10(4-6)14-11(15)7-5-8(7)12(16)17/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1264 kcal/mol

Physical Properties
Molecular Weight: 237.23 g/mol	logS: -2.21528	SlogP: 1.79332	Reactive groups: 0

Topological Properties
Globularity: 0.0458973	Sterimol/B1: 2.07012	Sterimol/B2: 2.72143	Sterimol/B3: 3.44385
Sterimol/B4: 6.83786	Sterimol/L: 14.4113

Surface and Volume Properties
Accessible surface: 453.823	Positive charged surface: 254.555	Negative charged surface: 199.269	Volume: 213.25
Hydrophobic surface: 296.044	Hydrophilic surface: 157.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02122743
KEYORGANICS-ZINC04104997