MMsINC Database Search


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MMsINC code: MMs01368967

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C13H13NO4/c1-2-3-6-14-11(15)9-5-4-8(13(17)18)7-10(9)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.521 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.94833	SlogP: 1.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0494418	Sterimol/B1: 2.16396	Sterimol/B2: 3.53354	Sterimol/B3: 4.40767
Sterimol/B4: 4.65114	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 466.31	Positive charged surface: 282.546	Negative charged surface: 183.764	Volume: 225.5
Hydrophobic surface: 266.405	Hydrophilic surface: 199.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01368968
ENAMINE-ZINC03319027