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MMsINC code: MMs03103925

Type: Ionized
Formula: C₂₄H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C24H19NO3/c1-16-6-5-9-20-21(24(26)27)14-22(25-23(16)20)18-10-12-19(13-11-18)28-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2935 kcal/mol

Physical Properties
Molecular Weight: 368.412 g/mol	logS: -6.5772	SlogP: 4.41912	Reactive groups: 0

Topological Properties
Globularity: 0.0262067	Sterimol/B1: 2.32847	Sterimol/B2: 3.4855	Sterimol/B3: 3.79457
Sterimol/B4: 9.03146	Sterimol/L: 20.4844

Surface and Volume Properties
Accessible surface: 647.048	Positive charged surface: 334.042	Negative charged surface: 303.018	Volume: 360.125
Hydrophobic surface: 544.622	Hydrophilic surface: 102.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03103924
PUBCHEM-ZINC04227642