MMsINC Database Search


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MMsINC code: MMs02839328

Type: Ionized
Formula: C₁₈H₂₂NO₃+

SMILES:

O(C(C[NH+](C)C)c1ccccc1)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-19(2)13-16(14-9-5-3-6-10-14)22-18(21)17(20)15-11-7-4-8-12-15/h3-12,16-17,20H,13H2,1-2H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4519 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.20547	SlogP: 1.34	Reactive groups: 0

Topological Properties
Globularity: 0.251538	Sterimol/B1: 2.49706	Sterimol/B2: 3.88268	Sterimol/B3: 4.61098
Sterimol/B4: 8.28555	Sterimol/L: 12.5892

Surface and Volume Properties
Accessible surface: 562.211	Positive charged surface: 386.787	Negative charged surface: 175.424	Volume: 311.125
Hydrophobic surface: 446.853	Hydrophilic surface: 115.358

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

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Parent related molecule:

MMs02839327
PUBCHEM-ZINC01996242