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MMsINC code: MMs03493534

Type: Ionized
Formula: C₁₈H₂₆NO₄+

SMILES:

O(C)c1c(O)c2C34C([NH+](CC3)Cc2cc1OC)CC(OC)CC4

InChI:

InChI=1/C18H25NO4/c1-21-12-4-5-18-6-7-19(14(18)9-12)10-11-8-13(22-2)17(23-3)16(20)15(11)18/h8,12,14,20H,4-7,9-10H2,1-3H3/p+1/t12-,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0531 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -2.15114	SlogP: 1.2833	Reactive groups: 0

Topological Properties
Globularity: 0.180656	Sterimol/B1: 3.15831	Sterimol/B2: 3.75219	Sterimol/B3: 5.67231
Sterimol/B4: 5.82997	Sterimol/L: 14.3217

Surface and Volume Properties
Accessible surface: 541.661	Positive charged surface: 490.709	Negative charged surface: 50.9524	Volume: 317.375
Hydrophobic surface: 477.302	Hydrophilic surface: 64.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03493533
PUBCHEM-ZINC06017679