MMsINC Database Search


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MMsINC code: MMs00826608

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O=C1N(C(=O)CC1NCC(OC)=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H18N2O6/c1-3-24-16(22)10-4-6-11(7-5-10)18-13(19)8-12(15(18)21)17-9-14(20)23-2/h4-7,12,17H,3,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1542 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -2.7831	SlogP: 0.2578	Reactive groups: 1

Topological Properties
Globularity: 0.0550758	Sterimol/B1: 2.74952	Sterimol/B2: 3.22995	Sterimol/B3: 4.80842
Sterimol/B4: 6.78669	Sterimol/L: 19.4201

Surface and Volume Properties
Accessible surface: 613.198	Positive charged surface: 407.347	Negative charged surface: 205.851	Volume: 302.5
Hydrophobic surface: 420.39	Hydrophilic surface: 192.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.