MMsINC Database Search


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MMsINC code: MMs02839332

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)=76.9521 kcal/mol

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

Topological Properties
Globularity: 0.171314	Sterimol/B1: 2.45614	Sterimol/B2: 4.23052	Sterimol/B3: 5.05682
Sterimol/B4: 7.66464	Sterimol/L: 13.8736

Surface and Volume Properties
Accessible surface: 567.446	Positive charged surface: 393.201	Negative charged surface: 174.245	Volume: 313
Hydrophobic surface: 453.524	Hydrophilic surface: 113.922

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:

MMs02839331
PUBCHEM-ZINC01996244