MMsINC Database Search


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MMsINC code: MMs03070452

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1cc(-c2[nH]c3c(cccc3)c2CC(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C18H16BrNO3/c1-2-23-16-8-7-11(19)9-14(16)18-13(10-17(21)22)12-5-3-4-6-15(12)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.995 kcal/mol

Physical Properties
Molecular Weight: 373.226 g/mol	logS: -5.82926	SlogP: 3.28847	Reactive groups: 0

Topological Properties
Globularity: 0.153065	Sterimol/B1: 2.24649	Sterimol/B2: 2.59134	Sterimol/B3: 4.80476
Sterimol/B4: 9.46285	Sterimol/L: 13.9015

Surface and Volume Properties
Accessible surface: 553.508	Positive charged surface: 264.003	Negative charged surface: 285.451	Volume: 315.5
Hydrophobic surface: 439.853	Hydrophilic surface: 113.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070451
PUBCHEM-ZINC03752806