MMsINC Database Search


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MMsINC code: MMs00715389

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)CCCC(O)=O

InChI:

InChI=1/C13H15NO5/c15-11(2-1-3-12(16)17)14-8-9-4-6-10(7-5-9)13(18)19/h4-7H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2672 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.46186	SlogP: 1.5223	Reactive groups: 0

Topological Properties
Globularity: 0.0488893	Sterimol/B1: 2.47489	Sterimol/B2: 2.72512	Sterimol/B3: 4.27779
Sterimol/B4: 4.53613	Sterimol/L: 18.5151

Surface and Volume Properties
Accessible surface: 513.571	Positive charged surface: 320.761	Negative charged surface: 192.81	Volume: 246.375
Hydrophobic surface: 266.072	Hydrophilic surface: 247.499

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

MMs00715390
CHEMBRIDGE-ZINC02753838