MMsINC Database Search


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MMsINC code: MMs02738387

Type: Neutral
Formula: C₁₉H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)-c1nc(cc(Oc2ccc(cc2)C(OC)=O)n1)C

InChI:

InChI=1/C19H15BrN2O3/c1-12-11-17(22-18(21-12)13-3-7-15(20)8-4-13)25-16-9-5-14(6-10-16)19(23)24-2/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.368 kcal/mol

Physical Properties
Molecular Weight: 399.244 g/mol	logS: -6.85288	SlogP: 4.79342	Reactive groups: 0

Topological Properties
Globularity: 0.0537365	Sterimol/B1: 2.75043	Sterimol/B2: 2.93778	Sterimol/B3: 4.09443
Sterimol/B4: 10.7689	Sterimol/L: 16.0525

Surface and Volume Properties
Accessible surface: 629.445	Positive charged surface: 337.359	Negative charged surface: 286.372	Volume: 335.375
Hydrophobic surface: 568.431	Hydrophilic surface: 61.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.