MMsINC Database Search


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MMsINC code: MMs02327928

Type: Neutral
Formula: C₁₁H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C1(N)CCCC1

InChI:

InChI=1/C11H18N2O3/c12-11(5-1-2-6-11)10(16)13-7-3-4-8(13)9(14)15/h8H,1-7,12H2,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0963 kcal/mol

Physical Properties
Molecular Weight: 226.276 g/mol	logS: -0.85262	SlogP: 0.3335	Reactive groups: 0

Topological Properties
Globularity: 0.172977	Sterimol/B1: 2.31595	Sterimol/B2: 4.11925	Sterimol/B3: 4.49707
Sterimol/B4: 4.63756	Sterimol/L: 11.467

Surface and Volume Properties
Accessible surface: 419.128	Positive charged surface: 296.115	Negative charged surface: 123.013	Volume: 213.5
Hydrophobic surface: 266.866	Hydrophilic surface: 152.262

Pharmacophoric Properties
Hydrogen bond donors: 3	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.