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MMsINC code: MMs02418718

Type: Ionized
Formula: C₂₀H₃₀NO₃+

SMILES:

OC1(CCCCC1)C(C(OCC1[NH+](CCC1)C)=O)c1ccccc1

InChI:

InChI=1/C20H29NO3/c1-21-14-8-11-17(21)15-24-19(22)18(16-9-4-2-5-10-16)20(23)12-6-3-7-13-20/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0139 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.39712	SlogP: 1.6857	Reactive groups: 0

Topological Properties
Globularity: 0.0865878	Sterimol/B1: 2.52354	Sterimol/B2: 5.07076	Sterimol/B3: 5.12179
Sterimol/B4: 5.57884	Sterimol/L: 16.133

Surface and Volume Properties
Accessible surface: 579.07	Positive charged surface: 464.03	Negative charged surface: 115.039	Volume: 350.25
Hydrophobic surface: 511.031	Hydrophilic surface: 68.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02418717
NCID-ZINC04962058