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MMsINC code: MMs03024758

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C)c1c2c(CC3[NH+](C2)CCc2cc(OC)ccc23)ccc1OC

InChI:

InChI=1/C20H23NO3/c1-22-15-5-6-16-14(10-15)8-9-21-12-17-13(11-18(16)21)4-7-19(23-2)20(17)24-3/h4-7,10,18H,8-9,11-12H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.96 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.51872	SlogP: 2.31264	Reactive groups: 0

Topological Properties
Globularity: 0.0245964	Sterimol/B1: 2.79644	Sterimol/B2: 3.17412	Sterimol/B3: 3.2043
Sterimol/B4: 6.27778	Sterimol/L: 18.7171

Surface and Volume Properties
Accessible surface: 590.076	Positive charged surface: 478.313	Negative charged surface: 111.763	Volume: 329.375
Hydrophobic surface: 556.869	Hydrophilic surface: 33.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03024757
PUBCHEM-ZINC03622694