MMsINC Database Search


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MMsINC code: MMs00088840

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H15NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.48 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -1.48367	SlogP: 1.9903	Reactive groups: 0

Topological Properties
Globularity: 0.118616	Sterimol/B1: 3.05245	Sterimol/B2: 3.53966	Sterimol/B3: 4.06655
Sterimol/B4: 5.74922	Sterimol/L: 13.8799

Surface and Volume Properties
Accessible surface: 496.185	Positive charged surface: 303.755	Negative charged surface: 192.431	Volume: 258.125
Hydrophobic surface: 289.907	Hydrophilic surface: 206.278

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

MMs00088841
ASINEX-ZINC00191377