MMsINC Database Search


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MMsINC code: MMs00087527

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

o1cccc1C(=O)NC(Cc1ccc(O)cc1)C(O)=O

InChI:

InChI=1/C14H13NO5/c16-10-5-3-9(4-6-10)8-11(14(18)19)15-13(17)12-2-1-7-20-12/h1-7,11,16H,8H2,(H,15,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5459 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -2.74584	SlogP: 1.41087	Reactive groups: 0

Topological Properties
Globularity: 0.131375	Sterimol/B1: 3.22185	Sterimol/B2: 3.43656	Sterimol/B3: 3.70588
Sterimol/B4: 8.2484	Sterimol/L: 12.6893

Surface and Volume Properties
Accessible surface: 499.254	Positive charged surface: 266.629	Negative charged surface: 232.626	Volume: 247.25
Hydrophobic surface: 322.593	Hydrophilic surface: 176.661

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

MMs00087528
ASINEX-ZINC00185767