MMsINC Database Search


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MMsINC code: MMs02251865

Type: Ionized
Formula: C₂₃H₁₈NO₄-

SMILES:

O(Cc1ccccc1)c1cc2cc([nH]c2cc1OCc1ccccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2635 kcal/mol

Physical Properties
Molecular Weight: 372.4 g/mol	logS: -5.69411	SlogP: 4.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0857866	Sterimol/B1: 2.097	Sterimol/B2: 3.63251	Sterimol/B3: 3.65562
Sterimol/B4: 10.0468	Sterimol/L: 16.4722

Surface and Volume Properties
Accessible surface: 678.982	Positive charged surface: 362.058	Negative charged surface: 311.517	Volume: 357.625
Hydrophobic surface: 547.792	Hydrophilic surface: 131.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02251864
NCID-ZINC01598247