MMsINC Database Search


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MMsINC code: MMs00794106

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C16H15NO5/c1-2-22-14-6-4-3-5-11(14)15(19)17-13-8-7-10(18)9-12(13)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2453 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.33991	SlogP: 2.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0326796	Sterimol/B1: 1.969	Sterimol/B2: 2.36668	Sterimol/B3: 3.35956
Sterimol/B4: 8.65639	Sterimol/L: 13.9775

Surface and Volume Properties
Accessible surface: 534.029	Positive charged surface: 336.908	Negative charged surface: 197.122	Volume: 275.375
Hydrophobic surface: 349.757	Hydrophilic surface: 184.272

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00794107
CHEMBRIDGE-ZINC04826450