MMsINC Database Search


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MMsINC code: MMs03577966

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC1CC1)Cc1ccccc1)C

InChI:

InChI=1/C14H18N2O3/c1-19-13(17)12(9-10-5-3-2-4-6-10)16-14(18)15-11-7-8-11/h2-6,11-12H,7-9H2,1H3,(H2,15,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8064 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.39425	SlogP: 1.23227	Reactive groups: 1

Topological Properties
Globularity: 0.114961	Sterimol/B1: 2.01457	Sterimol/B2: 3.28749	Sterimol/B3: 3.61757
Sterimol/B4: 10.9634	Sterimol/L: 12.3258

Surface and Volume Properties
Accessible surface: 528.231	Positive charged surface: 352.129	Negative charged surface: 176.101	Volume: 262.5
Hydrophobic surface: 403.542	Hydrophilic surface: 124.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.