MMsINC Database Search


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MMsINC code: MMs00097951

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H17NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h3-4,7-10H,1-2,5-6H2,(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)=58.242 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.64799	SlogP: 2.2143	Reactive groups: 0

Topological Properties
Globularity: 0.212573	Sterimol/B1: 3.02124	Sterimol/B2: 3.85682	Sterimol/B3: 5.40211
Sterimol/B4: 6.21266	Sterimol/L: 12.5693

Surface and Volume Properties
Accessible surface: 490.153	Positive charged surface: 314.545	Negative charged surface: 175.608	Volume: 261.625
Hydrophobic surface: 315.157	Hydrophilic surface: 174.996

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

MMs00097952
ASINEX-ZINC00243765