MMsINC Database Search


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MMsINC code: MMs03924779

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCC)C

InChI:

InChI=1/C9H18N2O3/c1-3-4-5-7(10)8(12)11-6(2)9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4891 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.33694	SlogP: 0.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0926206	Sterimol/B1: 2.42951	Sterimol/B2: 3.55057	Sterimol/B3: 3.80098
Sterimol/B4: 5.52297	Sterimol/L: 14.2327

Surface and Volume Properties
Accessible surface: 441.94	Positive charged surface: 307.251	Negative charged surface: 134.69	Volume: 203.5
Hydrophobic surface: 219.274	Hydrophilic surface: 222.666

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.