MMsINC Database Search


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MMsINC code: MMs00328399

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCC(O)C)cc1

InChI:

InChI=1/C14H18N2O4/c1-9(17)7-15-14(20)10-6-13(19)16(8-10)11-2-4-12(18)5-3-11/h2-5,9-10,17-18H,6-8H2,1H3,(H,15,20)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5275 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.20351	SlogP: 0.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0963547	Sterimol/B1: 2.41316	Sterimol/B2: 3.58507	Sterimol/B3: 3.90866
Sterimol/B4: 6.26153	Sterimol/L: 16.587

Surface and Volume Properties
Accessible surface: 522.851	Positive charged surface: 346.518	Negative charged surface: 176.332	Volume: 261.375
Hydrophobic surface: 333.606	Hydrophilic surface: 189.245

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.