MMsINC Database Search


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MMsINC code: MMs02380952

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OC1CC(CC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O4/c13-5-6-3-7(8(14)4-6)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2381 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.53069	SlogP: -0.8163	Reactive groups: 0

Topological Properties
Globularity: 0.160102	Sterimol/B1: 3.06488	Sterimol/B2: 3.55466	Sterimol/B3: 3.6969
Sterimol/B4: 4.36492	Sterimol/L: 13.0164

Surface and Volume Properties
Accessible surface: 409.098	Positive charged surface: 277.151	Negative charged surface: 131.947	Volume: 200.25
Hydrophobic surface: 211.687	Hydrophilic surface: 197.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.