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MMsINC code: MMs02122715

Type: Neutral
Formula: C₁₄H₉BrClNO₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)ccc1C(O)=O

InChI:

InChI=1/C14H9BrClNO3/c15-9-3-1-2-8(6-9)13(18)17-12-7-10(16)4-5-11(12)14(19)20/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7959 kcal/mol

Physical Properties
Molecular Weight: 354.587 g/mol	logS: -5.14895	SlogP: 4.053	Reactive groups: 0

Topological Properties
Globularity: 0.0201276	Sterimol/B1: 2.11872	Sterimol/B2: 3.60513	Sterimol/B3: 4.51812
Sterimol/B4: 6.34299	Sterimol/L: 14.158

Surface and Volume Properties
Accessible surface: 510.173	Positive charged surface: 193.472	Negative charged surface: 316.701	Volume: 266
Hydrophobic surface: 398.407	Hydrophilic surface: 111.766

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

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

MMs02122716
KEYORGANICS-ZINC04104976