MMsINC Database Search


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MMsINC code: MMs02939046

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCC(NC(=O)C(=O)Nc1ccc(cc1)C)CC

InChI:

InChI=1/C13H18N2O3/c1-3-10(8-16)14-12(17)13(18)15-11-6-4-9(2)5-7-11/h4-7,10,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.274 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.5599	SlogP: 0.82062	Reactive groups: 0

Topological Properties
Globularity: 0.034087	Sterimol/B1: 2.17169	Sterimol/B2: 2.56803	Sterimol/B3: 3.54002
Sterimol/B4: 6.22042	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 499.983	Positive charged surface: 341.395	Negative charged surface: 158.588	Volume: 246
Hydrophobic surface: 358.068	Hydrophilic surface: 141.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.