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MAYBRIDGE-ZINC04333225

MMsINC code: MMs02167470

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

O1c2c(ccc(NC(=O)CC(CC(=O)[O-])c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H19NO5/c1-13-9-21(26)27-18-12-16(7-8-17(13)18)22-19(23)10-15(11-20(24)25)14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3,(H,22,23)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4175 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -5.02755	SlogP: 2.2613	Reactive groups: 0

Topological Properties
Globularity: 0.0454299	Sterimol/B1: 2.86727	Sterimol/B2: 3.88548	Sterimol/B3: 4.7582
Sterimol/B4: 6.38241	Sterimol/L: 18.9566

Surface and Volume Properties
Accessible surface: 628.344	Positive charged surface: 329.485	Negative charged surface: 298.858	Volume: 343.5
Hydrophobic surface: 438.61	Hydrophilic surface: 189.734

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:

MMs02167469
MAYBRIDGE-ZINC04333225