MMsINC Database Search


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MMsINC code: MMs02631656

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CC(NC(OCc2ccccc2)=O)CC1=O

InChI:

InChI=1/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0425 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.04676	SlogP: 1.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0700965	Sterimol/B1: 2.91302	Sterimol/B2: 3.51407	Sterimol/B3: 3.76769
Sterimol/B4: 4.42823	Sterimol/L: 15.3244

Surface and Volume Properties
Accessible surface: 465.763	Positive charged surface: 281.005	Negative charged surface: 184.758	Volume: 218.375
Hydrophobic surface: 328.566	Hydrophilic surface: 137.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.