MMsINC Database Search


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MMsINC code: MMs02225319

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NCCNC(=O)C)Cc1ccccc1

InChI:

InChI=1/C13H18N2O3/c1-10(16)14-7-8-15-12(13(17)18)9-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,14,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9744 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.36262	SlogP: 0.40797	Reactive groups: 0

Topological Properties
Globularity: 0.104386	Sterimol/B1: 2.98335	Sterimol/B2: 4.12547	Sterimol/B3: 4.57945
Sterimol/B4: 7.08816	Sterimol/L: 13.5733

Surface and Volume Properties
Accessible surface: 507.528	Positive charged surface: 325.734	Negative charged surface: 181.794	Volume: 248.625
Hydrophobic surface: 356.226	Hydrophilic surface: 151.302

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.