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ACROSORGANICS-ZINC02243700

MMsINC code: MMs00013308

Type: Neutral
Formula: C₂₄H₂₀BrNO₄

SMILES:

Brc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O

InChI:

InChI=1/C24H20BrNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4398 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 466.331 g/mol	logS: -7.00824	SlogP: 4.98347	Reactive groups: 0

Topological Properties
Globularity: 0.0698091	Sterimol/B1: 3.02943	Sterimol/B2: 3.33761	Sterimol/B3: 4.89467
Sterimol/B4: 8.84409	Sterimol/L: 16.5991

Surface and Volume Properties
Accessible surface: 676.469	Positive charged surface: 329.69	Negative charged surface: 336.646	Volume: 399.875
Hydrophobic surface: 555.359	Hydrophilic surface: 121.11

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00013309
ACROSORGANICS-ZINC02243700