MMsINC Database Search


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MMsINC code: MMs02298384

Type: Neutral
Formula: C₁₃H₁₄FNO₄

SMILES:

Fc1ccc(cc1)C(=O)CCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H14FNO4/c1-8(16)15-11(13(18)19)6-7-12(17)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,16)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2713 kcal/mol

Physical Properties
Molecular Weight: 267.256 g/mol	logS: -2.24423	SlogP: 1.3779	Reactive groups: 0

Topological Properties
Globularity: 0.0522203	Sterimol/B1: 2.1576	Sterimol/B2: 2.40789	Sterimol/B3: 3.63928
Sterimol/B4: 7.52041	Sterimol/L: 13.9646

Surface and Volume Properties
Accessible surface: 490.92	Positive charged surface: 268.623	Negative charged surface: 222.297	Volume: 241.75
Hydrophobic surface: 329.155	Hydrophilic surface: 161.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02298385
NCID-ZINC01661264