MMsINC Database Search


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MMsINC code: MMs02338242

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₄

SMILES:

Brc1cc(cc(Br)c1Oc1ccc(O)cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H13Br2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4585 kcal/mol

Physical Properties
Molecular Weight: 431.08 g/mol	logS: -4.70865	SlogP: 3.66387	Reactive groups: 0

Topological Properties
Globularity: 0.074625	Sterimol/B1: 3.69655	Sterimol/B2: 3.80234	Sterimol/B3: 4.53413
Sterimol/B4: 4.69753	Sterimol/L: 16.35

Surface and Volume Properties
Accessible surface: 566.721	Positive charged surface: 250.461	Negative charged surface: 316.26	Volume: 308.625
Hydrophobic surface: 377.197	Hydrophilic surface: 189.524

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.