MMsINC Database Search


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MMsINC code: MMs00754904

Type: Neutral
Formula: C₁₄H₁₃ClFNO₃

SMILES:

Clc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1F

InChI:

InChI=1/C14H13ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4603 kcal/mol

Physical Properties
Molecular Weight: 297.713 g/mol	logS: -2.54354	SlogP: 3.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0911923	Sterimol/B1: 2.65235	Sterimol/B2: 4.74895	Sterimol/B3: 4.81131
Sterimol/B4: 4.91078	Sterimol/L: 14.5975

Surface and Volume Properties
Accessible surface: 487.844	Positive charged surface: 255.15	Negative charged surface: 232.694	Volume: 253.875
Hydrophobic surface: 356.846	Hydrophilic surface: 130.998

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

MMs00754905
CHEMBRIDGE-ZINC03863442