MMsINC Database Search


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MMsINC code: MMs02341608

Type: Ionized
Formula: C₂₃H₃₂NO₄+

SMILES:

O(C)c1cc(ccc1OC)CC1[NH+](CCc2c1cc(OC)c(OC)c2)CCC

InChI:

InChI=1/C23H31NO4/c1-6-10-24-11-9-17-14-22(27-4)23(28-5)15-18(17)19(24)12-16-7-8-20(25-2)21(13-16)26-3/h7-8,13-15,19H,6,9-12H2,1-5H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.655 kcal/mol

Physical Properties
Molecular Weight: 386.512 g/mol	logS: -3.97568	SlogP: 2.95124	Reactive groups: 0

Topological Properties
Globularity: 0.246637	Sterimol/B1: 2.54104	Sterimol/B2: 4.08231	Sterimol/B3: 5.64985
Sterimol/B4: 11.0138	Sterimol/L: 15.9166

Surface and Volume Properties
Accessible surface: 676.016	Positive charged surface: 567.755	Negative charged surface: 108.261	Volume: 403.5
Hydrophobic surface: 618.054	Hydrophilic surface: 57.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02341607
NCID-ZINC01715841