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MMsINC code: MMs01435411

Type: Neutral
Formula: C₁₈H₂₄NO₃+

SMILES:

O(CC(O)C[NH2+]CC(O)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H23NO3/c1-14-7-5-6-10-18(14)22-13-16(20)11-19-12-17(21)15-8-3-2-4-9-15/h2-10,16-17,19-21H,11-13H2,1H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9428 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -2.7011	SlogP: 1.12722	Reactive groups: 0

Topological Properties
Globularity: 0.0354745	Sterimol/B1: 2.02932	Sterimol/B2: 3.37478	Sterimol/B3: 3.65897
Sterimol/B4: 6.77306	Sterimol/L: 19.908

Surface and Volume Properties
Accessible surface: 610.654	Positive charged surface: 406.663	Negative charged surface: 203.991	Volume: 316
Hydrophobic surface: 519.615	Hydrophilic surface: 91.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01435412
ENAMINE-ZINC03427423