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MDPI-ZINC03850383

MMsINC code: MMs02182760

Type: Ionized
Formula: C₁₉H₁₈NO₆-

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1OC)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C19H19NO6/c1-12(21)20-15(18(22)23)10-13-8-9-16(17(11-13)25-2)26-19(24)14-6-4-3-5-7-14/h3-9,11,15H,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.651 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.354 g/mol	logS: -4.02057	SlogP: 0.71147	Reactive groups: 0

Topological Properties
Globularity: 0.117133	Sterimol/B1: 1.969	Sterimol/B2: 4.64599	Sterimol/B3: 5.00899
Sterimol/B4: 7.13669	Sterimol/L: 17.8765

Surface and Volume Properties
Accessible surface: 622.664	Positive charged surface: 361.299	Negative charged surface: 261.364	Volume: 333.125
Hydrophobic surface: 475.059	Hydrophilic surface: 147.605

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

MMs02182759
MDPI-ZINC03850383