MMsINC Database Search


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MMsINC code: MMs02807960

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O=C1N(C(CC)CO)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C13H13NO5/c1-2-8(6-15)14-11(16)9-4-3-7(13(18)19)5-10(9)12(14)17/h3-5,8,15H,2,6H2,1H3,(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9132 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.23057	SlogP: 0.7517	Reactive groups: 0

Topological Properties
Globularity: 0.112442	Sterimol/B1: 2.30478	Sterimol/B2: 2.44192	Sterimol/B3: 5.01701
Sterimol/B4: 6.04652	Sterimol/L: 13.9442

Surface and Volume Properties
Accessible surface: 460.497	Positive charged surface: 288.725	Negative charged surface: 171.773	Volume: 233.625
Hydrophobic surface: 245.978	Hydrophilic surface: 214.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02807961
PUBCHEM-ZINC01457072