MMsINC Database Search


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MMsINC code: MMs02462778

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8885 kcal/mol

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

Topological Properties
Globularity: 0.156112	Sterimol/B1: 2.66115	Sterimol/B2: 3.48233	Sterimol/B3: 3.8911
Sterimol/B4: 4.446	Sterimol/L: 13.262

Surface and Volume Properties
Accessible surface: 412.245	Positive charged surface: 281.575	Negative charged surface: 130.669	Volume: 201.125
Hydrophobic surface: 211.86	Hydrophilic surface: 200.385

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.