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MMsINC code: MMs03539966

Type: Ionized
Formula: C₁₉H₂₀NO₆+

SMILES:

Oc1c2c(cc(c1)C[NH+](CCO)CCO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C19H19NO6/c21-6-4-20(5-7-22)10-11-8-13-17(15(24)9-11)19(26)16-12(18(13)25)2-1-3-14(16)23/h1-3,8-9,21-24H,4-7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2588 kcal/mol

Physical Properties
Molecular Weight: 358.37 g/mol	logS: -2.60308	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.0498902	Sterimol/B1: 3.06797	Sterimol/B2: 3.76342	Sterimol/B3: 3.86638
Sterimol/B4: 6.5722	Sterimol/L: 16.3891

Surface and Volume Properties
Accessible surface: 558.658	Positive charged surface: 397.849	Negative charged surface: 160.809	Volume: 325.25
Hydrophobic surface: 342.803	Hydrophilic surface: 215.855

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03539965
PUBCHEM-ZINC06093796