MMsINC Database Search


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MMsINC code: MMs01362559

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

o1cccc1\C=C\C(OCC(=O)NCC(OC)=O)=O

InChI:

InChI=1/C12H13NO6/c1-17-12(16)7-13-10(14)8-19-11(15)5-4-9-3-2-6-18-9/h2-6H,7-8H2,1H3,(H,13,14)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1483 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -2.60474	SlogP: 0.1252	Reactive groups: 1

Topological Properties
Globularity: 0.00535749	Sterimol/B1: 2.37529	Sterimol/B2: 2.37564	Sterimol/B3: 3.61191
Sterimol/B4: 3.91751	Sterimol/L: 20.3436

Surface and Volume Properties
Accessible surface: 531.543	Positive charged surface: 328.572	Negative charged surface: 202.971	Volume: 240
Hydrophobic surface: 378.122	Hydrophilic surface: 153.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.