MMsINC Database Search


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MMsINC code: MMs01871733

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H19NO4/c24-16(14-27-17-11-9-15(10-12-17)22(25)26)13-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-12,16,24H,13-14H2,(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4398 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.2875	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0490109	Sterimol/B1: 3.3037	Sterimol/B2: 3.52657	Sterimol/B3: 3.85771
Sterimol/B4: 8.36277	Sterimol/L: 18.5054

Surface and Volume Properties
Accessible surface: 626.292	Positive charged surface: 318.779	Negative charged surface: 297.685	Volume: 344.625
Hydrophobic surface: 501.064	Hydrophilic surface: 125.228

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

search links for this molecule:

Parent related molecule:

MMs01871732
IBS-ZINC03882302