MMsINC Database Search


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MMsINC code: MMs01465592

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₅

SMILES:

Brc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1C

InChI:

InChI=1/C20H17BrN2O5/c1-11-9-13(7-8-16(11)21)22-17(24)10-28-20(27)12(2)23-18(25)14-5-3-4-6-15(14)19(23)26/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8986 kcal/mol

Physical Properties
Molecular Weight: 445.269 g/mol	logS: -5.9174	SlogP: 2.92392	Reactive groups: 0

Topological Properties
Globularity: 0.0303002	Sterimol/B1: 2.43712	Sterimol/B2: 3.53866	Sterimol/B3: 3.57319
Sterimol/B4: 5.79239	Sterimol/L: 21.6958

Surface and Volume Properties
Accessible surface: 667.827	Positive charged surface: 340.98	Negative charged surface: 326.847	Volume: 363.625
Hydrophobic surface: 509.074	Hydrophilic surface: 158.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.