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MMsINC code: MMs00008058

Type: Ionized
Formula: C₂₁H₂₈NO₄+

SMILES:

O(C)c1cc(ccc1OC)CC1[NH+](CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.338 kcal/mol

Physical Properties
Molecular Weight: 358.458 g/mol	logS: -3.4467	SlogP: 2.17104	Reactive groups: 0

Topological Properties
Globularity: 0.268052	Sterimol/B1: 2.31606	Sterimol/B2: 4.01584	Sterimol/B3: 6.12702
Sterimol/B4: 10.0446	Sterimol/L: 15.7159

Surface and Volume Properties
Accessible surface: 631.703	Positive charged surface: 548.938	Negative charged surface: 82.7649	Volume: 368.75
Hydrophobic surface: 578.103	Hydrophilic surface: 53.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00008057
ACROSORGANICS-ZINC00621833