MMsINC Database Search


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MMsINC code: MMs02086939

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

Oc1ccc(NC(=O)CC(NCC)C(O)=O)cc1

InChI:

InChI=1/C12H16N2O4/c1-2-13-10(12(17)18)7-11(16)14-8-3-5-9(15)6-4-8/h3-6,10,13,15H,2,7H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3496 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.19693	SlogP: 0.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0756697	Sterimol/B1: 2.30713	Sterimol/B2: 2.62019	Sterimol/B3: 4.00964
Sterimol/B4: 7.21806	Sterimol/L: 14.2661

Surface and Volume Properties
Accessible surface: 490.167	Positive charged surface: 326.15	Negative charged surface: 164.017	Volume: 235.875
Hydrophobic surface: 282.612	Hydrophilic surface: 207.555

Pharmacophoric Properties
Hydrogen bond donors: 5	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.