MMsINC Database Search


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MMsINC code: MMs03809473

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O=C1NC(=O)N(C=C1)CC1CC1C(O)CO

InChI:

InChI=1/C10H14N2O4/c13-5-8(14)7-3-6(7)4-12-2-1-9(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)=23.1638 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.40525	SlogP: -0.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0823152	Sterimol/B1: 2.41663	Sterimol/B2: 3.19622	Sterimol/B3: 3.34329
Sterimol/B4: 5.05392	Sterimol/L: 14.5259

Surface and Volume Properties
Accessible surface: 422.824	Positive charged surface: 278.636	Negative charged surface: 144.189	Volume: 204.75
Hydrophobic surface: 207.611	Hydrophilic surface: 215.213

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.