MMsINC Database Search


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MMsINC code: MMs01284256

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC(CC)C

InChI:

InChI=1/C12H18N2O3/c1-4-9(2)13-11(15)8-17-12(16)10-6-5-7-14(10)3/h5-7,9H,4,8H2,1-3H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0572 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -1.28552	SlogP: 1.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0622094	Sterimol/B1: 2.31313	Sterimol/B2: 3.04587	Sterimol/B3: 5.14434
Sterimol/B4: 5.14684	Sterimol/L: 15.5237

Surface and Volume Properties
Accessible surface: 491.777	Positive charged surface: 335.118	Negative charged surface: 156.659	Volume: 240.125
Hydrophobic surface: 349.974	Hydrophilic surface: 141.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.