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MMsINC code: MMs00751943

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)CCCC)c1)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-2-3-4-11(15)14-10-6-8(12(16)17)5-9(7-10)13(18)19/h5-7H,2-4H2,1H3,(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)=36.5377 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.76534	SlogP: 2.2117	Reactive groups: 0

Topological Properties
Globularity: 0.0220937	Sterimol/B1: 2.56608	Sterimol/B2: 3.46415	Sterimol/B3: 4.94514
Sterimol/B4: 5.3911	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 510.374	Positive charged surface: 327.237	Negative charged surface: 183.137	Volume: 243.25
Hydrophobic surface: 251.774	Hydrophilic surface: 258.6

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

MMs00751944
CHEMBRIDGE-ZINC03005151