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MMsINC code: MMs02849747

Type: Ionized
Formula: C₂₀H₃₀NO₃+

SMILES:

O(CC1CC[NH+](CC1)C)C(=O)C(O)(C1CCCC1)c1ccccc1

InChI:

InChI=1/C20H29NO3/c1-21-13-11-16(12-14-21)15-24-19(22)20(23,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,16,18,23H,5-6,9-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.305 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.72543	SlogP: 1.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0942134	Sterimol/B1: 3.09417	Sterimol/B2: 4.45358	Sterimol/B3: 5.59736
Sterimol/B4: 6.5108	Sterimol/L: 15.8279

Surface and Volume Properties
Accessible surface: 616.266	Positive charged surface: 477.592	Negative charged surface: 138.675	Volume: 349.5
Hydrophobic surface: 539.03	Hydrophilic surface: 77.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02849746
PUBCHEM-ZINC02011868