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MMsINC code: MMs02859443

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc(cc(C[NH2+]CC(O)c2ccccc2)c1O)CC=C

InChI:

InChI=1/C19H23NO3/c1-3-7-14-10-16(19(22)18(11-14)23-2)12-20-13-17(21)15-8-5-4-6-9-15/h3-6,8-11,17,20-22H,1,7,12-13H2,2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2066 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.82639	SlogP: 2.28817	Reactive groups: 0

Topological Properties
Globularity: 0.0395609	Sterimol/B1: 2.55293	Sterimol/B2: 3.19623	Sterimol/B3: 4.05587
Sterimol/B4: 9.32805	Sterimol/L: 17.3643

Surface and Volume Properties
Accessible surface: 624.046	Positive charged surface: 443.641	Negative charged surface: 180.405	Volume: 327
Hydrophobic surface: 491.874	Hydrophilic surface: 132.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02859442
PUBCHEM-ZINC02032527