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MMsINC code: MMs00482519

Type: Ionized
Formula: C₂₀H₂₀NO₆-

SMILES:

O(Cc1ccccc1)C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6758 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -4.12388	SlogP: 2.0877	Reactive groups: 1

Topological Properties
Globularity: 0.0594125	Sterimol/B1: 2.5144	Sterimol/B2: 3.30553	Sterimol/B3: 3.93814
Sterimol/B4: 11.3732	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 682.629	Positive charged surface: 380.817	Negative charged surface: 301.812	Volume: 352.5
Hydrophobic surface: 503.814	Hydrophilic surface: 178.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00482518
BACHEM-ZINC01678300