MMsINC Database Search


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MMsINC code: MMs00701225

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

O=C1N(CCCCCC(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C15H15NO6/c17-12(18)4-2-1-3-7-16-13(19)10-6-5-9(15(21)22)8-11(10)14(16)20/h5-6,8H,1-4,7H2,(H,17,18)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2541 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -2.3872	SlogP: 1.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0490668	Sterimol/B1: 3.0231	Sterimol/B2: 3.50148	Sterimol/B3: 4.4988
Sterimol/B4: 4.92304	Sterimol/L: 19.0844

Surface and Volume Properties
Accessible surface: 547.177	Positive charged surface: 331.941	Negative charged surface: 215.236	Volume: 269.25
Hydrophobic surface: 275.744	Hydrophilic surface: 271.433

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00701226
CHEMBRIDGE-ZINC02062803