MMsINC Database Search


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MMsINC code: MMs02110879

Type: Neutral
Formula: C₁₆H₁₃ClFNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1ccc(F)cc1)C(O)=O

InChI:

InChI=1/C16H13ClFNO3/c17-11-3-1-10(2-4-11)15(20)9-14(16(21)22)19-13-7-5-12(18)6-8-13/h1-8,14,19H,9H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0525 kcal/mol

Physical Properties
Molecular Weight: 321.735 g/mol	logS: -4.18762	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0662848	Sterimol/B1: 2.6765	Sterimol/B2: 2.90807	Sterimol/B3: 4.2483
Sterimol/B4: 7.447	Sterimol/L: 16.9803

Surface and Volume Properties
Accessible surface: 536.889	Positive charged surface: 247.16	Negative charged surface: 289.729	Volume: 279.125
Hydrophobic surface: 419.026	Hydrophilic surface: 117.863

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

MMs02110880
KEYORGANICS-ZINC02570986