MMsINC Database Search


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MMsINC code: MMs00702963

Type: Neutral
Formula: C₁₆H₁₃BrClNO₄

SMILES:

Brc1cc(Cl)c(OCC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C16H13BrClNO4/c1-22-16(21)11-4-2-3-5-13(11)19-15(20)9-23-14-7-6-10(17)8-12(14)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0028 kcal/mol

Physical Properties
Molecular Weight: 398.64 g/mol	logS: -5.6381	SlogP: 3.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0226945	Sterimol/B1: 1.969	Sterimol/B2: 3.12107	Sterimol/B3: 3.27216
Sterimol/B4: 8.89206	Sterimol/L: 17.2619

Surface and Volume Properties
Accessible surface: 603.571	Positive charged surface: 295.404	Negative charged surface: 308.167	Volume: 313.375
Hydrophobic surface: 534.027	Hydrophilic surface: 69.544

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