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MMsINC code: MMs02425090

Type: Ionized
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C)C1C=C2C3[NH+](CC2)Cc2cc(OC)c(OC)cc2C3C1O

InChI:

InChI=1/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3/p+1/t15-,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6604 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -2.02624	SlogP: 0.5405	Reactive groups: 0

Topological Properties
Globularity: 0.262728	Sterimol/B1: 2.39904	Sterimol/B2: 3.66436	Sterimol/B3: 5.0057
Sterimol/B4: 7.81855	Sterimol/L: 13.1491

Surface and Volume Properties
Accessible surface: 553.136	Positive charged surface: 484.809	Negative charged surface: 68.3267	Volume: 312.25
Hydrophobic surface: 455.704	Hydrophilic surface: 97.432

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

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:

MMs02425089
NCID-ZINC04991229