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PUBCHEM-ZINC05734434

MMsINC code: MMs03364797

Type: Ionized
Formula: C₂₄H₂₀NO₃-

SMILES:

O(C)c1ccccc1C(c1[nH]c2c(cccc2)c1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-28-21-14-8-6-12-18(21)23(16-9-3-2-4-10-16)24-19(15-22(26)27)17-11-5-7-13-20(17)25-24/h2-14,23,25H,15H2,1H3,(H,26,27)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -5.61479	SlogP: 3.64907	Reactive groups: 0

Topological Properties
Globularity: 0.314105	Sterimol/B1: 2.51094	Sterimol/B2: 3.57013	Sterimol/B3: 7.12716
Sterimol/B4: 9.05296	Sterimol/L: 13.8538

Surface and Volume Properties
Accessible surface: 604.477	Positive charged surface: 345.386	Negative charged surface: 254.583	Volume: 368.875
Hydrophobic surface: 524.357	Hydrophilic surface: 80.12

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:

MMs03364796
PUBCHEM-ZINC05734434