MMsINC Database Search


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MMsINC code: MMs00995016

Type: Neutral
Formula: C₁₇H₁₂BrNO₃

SMILES:

Brc1cc2C=C(NC(=O)c3ccc(cc3)C)C(Oc2cc1)=O

InChI:

InChI=1/C17H12BrNO3/c1-10-2-4-11(5-3-10)16(20)19-14-9-12-8-13(18)6-7-15(12)22-17(14)21/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.76 kcal/mol

Physical Properties
Molecular Weight: 358.191 g/mol	logS: -6.34133	SlogP: 3.44742	Reactive groups: 0

Topological Properties
Globularity: 0.0240754	Sterimol/B1: 2.97392	Sterimol/B2: 3.54255	Sterimol/B3: 3.95431
Sterimol/B4: 4.15756	Sterimol/L: 18.0794

Surface and Volume Properties
Accessible surface: 555.869	Positive charged surface: 245.657	Negative charged surface: 310.213	Volume: 292.125
Hydrophobic surface: 462.168	Hydrophilic surface: 93.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.