MMsINC Database Search


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MMsINC code: MMs01754170

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)CC(=O)NNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.105 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.58913	SlogP: 1.18357	Reactive groups: 0

Topological Properties
Globularity: 0.0564918	Sterimol/B1: 2.22949	Sterimol/B2: 3.643	Sterimol/B3: 3.89362
Sterimol/B4: 5.51084	Sterimol/L: 16.8693

Surface and Volume Properties
Accessible surface: 519.89	Positive charged surface: 335.217	Negative charged surface: 184.672	Volume: 246
Hydrophobic surface: 361.843	Hydrophilic surface: 158.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.