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MMsINC code: MMs01250489

Type: Ionized
Formula: C₂₁H₂₂NO₆-

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/NC(=O)c1ccccc1OC)\C(=O)[O-]

InChI:

InChI=1/C21H23NO6/c1-4-27-18-11-10-14(13-19(18)28-5-2)12-16(21(24)25)22-20(23)15-8-6-7-9-17(15)26-3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.989 kcal/mol

Physical Properties
Molecular Weight: 384.408 g/mol	logS: -4.93213	SlogP: 2.0134	Reactive groups: 0

Topological Properties
Globularity: 0.164129	Sterimol/B1: 2.5159	Sterimol/B2: 3.98851	Sterimol/B3: 6.02288
Sterimol/B4: 10.4186	Sterimol/L: 16.5771

Surface and Volume Properties
Accessible surface: 714.905	Positive charged surface: 460.89	Negative charged surface: 254.015	Volume: 368.625
Hydrophobic surface: 551.633	Hydrophilic surface: 163.272

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:

MMs01250488
ENAMINE-ZINC02377093