MMsINC Database Search


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MMsINC code: MMs02459701

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OC1CC(N2C=CC(=O)NC2=O)CC1CO

InChI:

InChI=1/C10H14N2O4/c13-5-6-3-7(4-8(6)14)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)=13.9286 kcal/mol

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

Topological Properties
Globularity: 0.136126	Sterimol/B1: 2.78933	Sterimol/B2: 3.30804	Sterimol/B3: 3.95159
Sterimol/B4: 3.97775	Sterimol/L: 13.2585

Surface and Volume Properties
Accessible surface: 408.413	Positive charged surface: 280.514	Negative charged surface: 127.899	Volume: 199.875
Hydrophobic surface: 217.478	Hydrophilic surface: 190.935

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.