MMsINC Database Search


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MMsINC code: MMs00700522

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C12H13NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,16)(H,14,15)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7926 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.57994	SlogP: 0.9794	Reactive groups: 0

Topological Properties
Globularity: 0.0389126	Sterimol/B1: 2.55194	Sterimol/B2: 3.18053	Sterimol/B3: 3.24918
Sterimol/B4: 7.2628	Sterimol/L: 15.4311

Surface and Volume Properties
Accessible surface: 472.261	Positive charged surface: 294.253	Negative charged surface: 178.008	Volume: 226.625
Hydrophobic surface: 254.412	Hydrophilic surface: 217.849

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00700523
CHEMBRIDGE-ZINC02024475