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CHEMBRIDGE-ZINC01782758

MMsINC code: MMs00697409

Type: Ionized
Formula: C₂₁H₂₀NO₇-

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(=O)[O-])C(=O)NC(C)C

InChI:

InChI=1/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.391 g/mol	logS: -5.02596	SlogP: 0.7121	Reactive groups: 0

Topological Properties
Globularity: 0.184054	Sterimol/B1: 3.2099	Sterimol/B2: 3.40049	Sterimol/B3: 6.04148
Sterimol/B4: 11.1978	Sterimol/L: 14.3357

Surface and Volume Properties
Accessible surface: 665.778	Positive charged surface: 344.099	Negative charged surface: 321.679	Volume: 368.75
Hydrophobic surface: 478.252	Hydrophilic surface: 187.526

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

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:

MMs00697408
CHEMBRIDGE-ZINC01782758