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MMsINC code: MMs01534543

Type: Ionized
Formula: C₁₈H₁₅BrNO₂-

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CCC(=O)[O-]

InChI:

InChI=1/C18H16BrNO2/c1-11-2-8-16-15(10-11)14(7-9-17(21)22)18(20-16)12-3-5-13(19)6-4-12/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5814 kcal/mol

Physical Properties
Molecular Weight: 357.227 g/mol	logS: -5.80751	SlogP: 3.58829	Reactive groups: 0

Topological Properties
Globularity: 0.0861788	Sterimol/B1: 3.37445	Sterimol/B2: 3.71108	Sterimol/B3: 5.00402
Sterimol/B4: 6.58382	Sterimol/L: 16.5397

Surface and Volume Properties
Accessible surface: 574.962	Positive charged surface: 262.976	Negative charged surface: 307.488	Volume: 305.75
Hydrophobic surface: 457.98	Hydrophilic surface: 116.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01534542
ENAMINE-ZINC04206897