MMsINC Database Search


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MMsINC code: MMs00698290

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8345 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.51394	SlogP: 2.156	Reactive groups: 0

Topological Properties
Globularity: 0.103011	Sterimol/B1: 3.19387	Sterimol/B2: 4.27748	Sterimol/B3: 4.59373
Sterimol/B4: 6.60027	Sterimol/L: 15.5083

Surface and Volume Properties
Accessible surface: 559.458	Positive charged surface: 304.627	Negative charged surface: 254.831	Volume: 287
Hydrophobic surface: 427.425	Hydrophilic surface: 132.033

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

MMs00698289
CHEMBRIDGE-ZINC01802808