MMsINC Database Search


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MMsINC code: MMs03466607

Type: Ionized
Formula: C₂₁H₂₆NO₅+

SMILES:

O(C)c1c2-c3c(cc(OC)c(OC)c3)C(O)C3[NH+](CCc(cc1OC)c23)C

InChI:

InChI=1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.573 kcal/mol

Physical Properties
Molecular Weight: 372.441 g/mol	logS: -3.96357	SlogP: 1.73787	Reactive groups: 0

Topological Properties
Globularity: 0.0924644	Sterimol/B1: 2.17422	Sterimol/B2: 3.45153	Sterimol/B3: 3.95463
Sterimol/B4: 10.5516	Sterimol/L: 14.676

Surface and Volume Properties
Accessible surface: 612.922	Positive charged surface: 540.32	Negative charged surface: 69.2535	Volume: 362.5
Hydrophobic surface: 527.757	Hydrophilic surface: 85.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03466606
PUBCHEM-ZINC05966819