MMsINC Database Search


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MMsINC code: MMs01339320

Type: Neutral
Formula: C₁₄H₁₁BrClNO₄

SMILES:

Brc1oc(cc1)C(OCC(=O)NCc1ccc(Cl)cc1)=O

InChI:

InChI=1/C14H11BrClNO4/c15-12-6-5-11(21-12)14(19)20-8-13(18)17-7-9-1-3-10(16)4-2-9/h1-6H,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0447 kcal/mol

Physical Properties
Molecular Weight: 372.602 g/mol	logS: -5.59459	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0390435	Sterimol/B1: 2.42022	Sterimol/B2: 4.09822	Sterimol/B3: 4.59893
Sterimol/B4: 4.81738	Sterimol/L: 19.4068

Surface and Volume Properties
Accessible surface: 587.467	Positive charged surface: 248.778	Negative charged surface: 338.689	Volume: 287.25
Hydrophobic surface: 474.586	Hydrophilic surface: 112.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.