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SIAL-ZINC04521085

MMsINC code: MMs03916500

Type: Ionized
Formula: C₂₃H₁₈NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H19NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,24,27)(H,25,26)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2222 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.4 g/mol	logS: -6.11683	SlogP: 3.1118	Reactive groups: 0

Topological Properties
Globularity: 0.0875753	Sterimol/B1: 3.24149	Sterimol/B2: 4.35787	Sterimol/B3: 6.06011
Sterimol/B4: 6.53853	Sterimol/L: 16.168

Surface and Volume Properties
Accessible surface: 642.56	Positive charged surface: 327.398	Negative charged surface: 305.414	Volume: 357.5
Hydrophobic surface: 515.706	Hydrophilic surface: 126.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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: 1

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Parent related molecule:

MMs03916499
SIAL-ZINC04521085