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MMsINC code: MMs02434370

Type: Ionized
Formula: C₂₁H₂₆NO₅+

SMILES:

O(C)c1c(OC)c2CC[NH2+]C3Cc4cc(OC)c(OC)cc4-c(c23)c1OC

InChI:

InChI=1/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.904 kcal/mol

Physical Properties
Molecular Weight: 372.441 g/mol	logS: -4.14701	SlogP: 2.20874	Reactive groups: 0

Topological Properties
Globularity: 0.0900706	Sterimol/B1: 3.32984	Sterimol/B2: 3.90407	Sterimol/B3: 4.65296
Sterimol/B4: 6.88605	Sterimol/L: 16.2068

Surface and Volume Properties
Accessible surface: 621.566	Positive charged surface: 559.156	Negative charged surface: 58.1996	Volume: 360.25
Hydrophobic surface: 558.795	Hydrophilic surface: 62.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02434369
NCID-ZINC05053056