MMsINC Database Search


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MMsINC code: MMs03291186

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)CC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H23NO3/c1-20(2)16(14-8-6-5-7-9-14)13-17(21)15-10-11-18(22-3)19(12-15)23-4/h5-12,16H,13H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4397 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.31387	SlogP: 2.2579	Reactive groups: 0

Topological Properties
Globularity: 0.0696847	Sterimol/B1: 2.41455	Sterimol/B2: 3.82259	Sterimol/B3: 4.05013
Sterimol/B4: 7.29191	Sterimol/L: 16.6138

Surface and Volume Properties
Accessible surface: 605.491	Positive charged surface: 466.497	Negative charged surface: 138.994	Volume: 329.625
Hydrophobic surface: 533.213	Hydrophilic surface: 72.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03291185
PUBCHEM-ZINC05509131