MMsINC Database Search


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MMsINC code: MMs01286703

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)COC(=O)CNC(=O)c1ccccc1OC

InChI:

InChI=1/C17H16BrNO4/c1-22-15-5-3-2-4-14(15)17(21)19-10-16(20)23-11-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6301 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.84785	SlogP: 3.1973	Reactive groups: 1

Topological Properties
Globularity: 0.0291027	Sterimol/B1: 2.56503	Sterimol/B2: 3.61759	Sterimol/B3: 3.61832
Sterimol/B4: 7.35466	Sterimol/L: 19.701

Surface and Volume Properties
Accessible surface: 625.133	Positive charged surface: 346.681	Negative charged surface: 278.452	Volume: 315.625
Hydrophobic surface: 530.492	Hydrophilic surface: 94.641

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.