MMsINC Database Search


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MMsINC code: MMs02262986

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC1CC(=CC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C11H14N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)3-9(8)15/h2,4,8-9,14-15H,3,5H2,1H3,(H,12,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3421 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.4651	SlogP: -0.5061	Reactive groups: 0

Topological Properties
Globularity: 0.143305	Sterimol/B1: 2.19536	Sterimol/B2: 4.22974	Sterimol/B3: 4.73138
Sterimol/B4: 4.83691	Sterimol/L: 12.8553

Surface and Volume Properties
Accessible surface: 438.614	Positive charged surface: 301.475	Negative charged surface: 137.139	Volume: 213
Hydrophobic surface: 221.111	Hydrophilic surface: 217.503

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.