MMsINC Database Search


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MMsINC code: MMs03200906

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC1CC(N2C=C(C#C)C(=O)NC2=O)CC1CO

InChI:

InChI=1/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2733 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.45893	SlogP: -0.812892	Reactive groups: 0

Topological Properties
Globularity: 0.115579	Sterimol/B1: 2.077	Sterimol/B2: 3.49141	Sterimol/B3: 4.00515
Sterimol/B4: 5.61545	Sterimol/L: 15.052

Surface and Volume Properties
Accessible surface: 456.524	Positive charged surface: 284.057	Negative charged surface: 172.466	Volume: 227
Hydrophobic surface: 274.056	Hydrophilic surface: 182.468

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.