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MMsINC code: MMs02344636

Type: Ionized
Formula: C₂₁H₂₆NO₅+

SMILES:

O(C)c1c(O)c2C3[NH+](Cc4c(C3)ccc(OC)c4OC)CCc2cc1OC

InChI:

InChI=1/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.212 kcal/mol

Physical Properties
Molecular Weight: 372.441 g/mol	logS: -3.20715	SlogP: 2.02684	Reactive groups: 0

Topological Properties
Globularity: 0.0441174	Sterimol/B1: 2.64719	Sterimol/B2: 3.51571	Sterimol/B3: 4.14034
Sterimol/B4: 6.62419	Sterimol/L: 18.7332

Surface and Volume Properties
Accessible surface: 631.504	Positive charged surface: 549.208	Negative charged surface: 82.2969	Volume: 361.875
Hydrophobic surface: 576.233	Hydrophilic surface: 55.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02344635
NCID-ZINC01719514