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MMsINC code: MMs03069028

Type: Ionized
Formula: C₂₃H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1cc(C)c(cc1)-c1cn2c(C=CC=C2)c1C(=O)[O-]

InChI:

InChI=1/C23H19NO3/c1-16-13-18(27-15-17-7-3-2-4-8-17)10-11-19(16)20-14-24-12-6-5-9-21(24)22(20)23(25)26/h2-14H,15H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5831 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -5.72425	SlogP: 4.16992	Reactive groups: 0

Topological Properties
Globularity: 0.0587929	Sterimol/B1: 2.27883	Sterimol/B2: 2.50922	Sterimol/B3: 5.66928
Sterimol/B4: 6.35083	Sterimol/L: 19.9399

Surface and Volume Properties
Accessible surface: 634.702	Positive charged surface: 330.404	Negative charged surface: 304.298	Volume: 350.625
Hydrophobic surface: 542.548	Hydrophilic surface: 92.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03069027
PUBCHEM-ZINC03748564