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MMsINC code: MMs00795597

Type: Ionized
Formula: C₁₉H₂₀NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)COc2cc(cc(c2)C)C)cc1OC

InChI:

InChI=1/C19H21NO6/c1-11-5-12(2)7-13(6-11)26-10-18(21)20-15-9-17(25-4)16(24-3)8-14(15)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.95 kcal/mol

Physical Properties
Molecular Weight: 358.37 g/mol	logS: -4.71014	SlogP: 1.70164	Reactive groups: 0

Topological Properties
Globularity: 0.00715173	Sterimol/B1: 2.51766	Sterimol/B2: 2.53238	Sterimol/B3: 2.91824
Sterimol/B4: 8.48711	Sterimol/L: 19.4031

Surface and Volume Properties
Accessible surface: 646.986	Positive charged surface: 429.271	Negative charged surface: 217.715	Volume: 339.375
Hydrophobic surface: 510.219	Hydrophilic surface: 136.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs00795596
CHEMBRIDGE-ZINC04833420