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PUBCHEM-ZINC00136112

MMsINC code: MMs02635039

Type: Ionized
Formula: C₁₉H₂₂NO₅-

SMILES:

O(C(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)[O-])C(CC)C

InChI:

InChI=1/C19H23NO5/c1-3-12(2)25-19(24)14-9-5-4-8-13(14)17(21)20-16-11-7-6-10-15(16)18(22)23/h4-7,10-14H,3,8-9H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.387 g/mol	logS: -3.01264	SlogP: 1.9127	Reactive groups: 0

Topological Properties
Globularity: 0.0888597	Sterimol/B1: 2.21496	Sterimol/B2: 2.51735	Sterimol/B3: 5.12467
Sterimol/B4: 9.04696	Sterimol/L: 15.0395

Surface and Volume Properties
Accessible surface: 605.101	Positive charged surface: 365.582	Negative charged surface: 239.519	Volume: 332.125
Hydrophobic surface: 428.062	Hydrophilic surface: 177.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02635038
PUBCHEM-ZINC00136112