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MMsINC code: MMs03033300

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O(CC(O)C[NH2+]CCc1ccc(O)cc1)c1ccccc1CC=C

InChI:

InChI=1/C20H25NO3/c1-2-5-17-6-3-4-7-20(17)24-15-19(23)14-21-13-12-16-8-10-18(22)11-9-16/h2-4,6-11,19,21-23H,1,5,12-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9725 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.60085	SlogP: 1.66644	Reactive groups: 0

Topological Properties
Globularity: 0.0375721	Sterimol/B1: 2.10983	Sterimol/B2: 3.46283	Sterimol/B3: 3.85258
Sterimol/B4: 8.3401	Sterimol/L: 20.107

Surface and Volume Properties
Accessible surface: 656.988	Positive charged surface: 438.42	Negative charged surface: 218.568	Volume: 347.875
Hydrophobic surface: 504.917	Hydrophilic surface: 152.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03033299
PUBCHEM-ZINC03647817