MMsINC Database Search


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MMsINC code: MMs00272906

Type: Ionized
Formula: C₂₁H₂₄NO₄+

SMILES:

O1CC[NH+](CC1)CC(OC(=O)C1c2c(Oc3c1cccc3)cccc2)C

InChI:

InChI=1/C21H23NO4/c1-15(14-22-10-12-24-13-11-22)25-21(23)20-16-6-2-4-8-18(16)26-19-9-5-3-7-17(19)20/h2-9,15,20H,10-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7087 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -4.51168	SlogP: 1.771	Reactive groups: 0

Topological Properties
Globularity: 0.206799	Sterimol/B1: 2.1697	Sterimol/B2: 4.22675	Sterimol/B3: 5.14438
Sterimol/B4: 9.41402	Sterimol/L: 14.2442

Surface and Volume Properties
Accessible surface: 567.422	Positive charged surface: 398.353	Negative charged surface: 169.069	Volume: 351.75
Hydrophobic surface: 498.452	Hydrophilic surface: 68.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00272905
ASINEX-ZINC02483453