MMsINC Database Search


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MMsINC code: MMs03779594

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O1C(C2C(C2)C1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C11H14N2O4/c1-5-3-13(11(16)12-9(5)15)10-7-2-6(7)8(4-14)17-10/h3,6-8,10,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3218 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.79695	SlogP: -0.2047	Reactive groups: 0

Topological Properties
Globularity: 0.137814	Sterimol/B1: 2.21798	Sterimol/B2: 3.66596	Sterimol/B3: 3.86109
Sterimol/B4: 6.75686	Sterimol/L: 12.3715

Surface and Volume Properties
Accessible surface: 434.16	Positive charged surface: 291.229	Negative charged surface: 142.931	Volume: 212.875
Hydrophobic surface: 242.764	Hydrophilic surface: 191.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.