MMsINC Database Search


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MMsINC code: MMs02939931

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

OCC(NC(=O)C(=O)NCCC)CC

InChI:

InChI=1/C9H18N2O3/c1-3-5-10-8(13)9(14)11-7(4-2)6-12/h7,12H,3-6H2,1-2H3,(H,10,13)(H,11,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2978 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.7911	SlogP: -0.6003	Reactive groups: 0

Topological Properties
Globularity: 0.0555233	Sterimol/B1: 3.01808	Sterimol/B2: 3.41872	Sterimol/B3: 4.04596
Sterimol/B4: 4.34883	Sterimol/L: 14.5194

Surface and Volume Properties
Accessible surface: 447.823	Positive charged surface: 333.063	Negative charged surface: 114.76	Volume: 202.125
Hydrophobic surface: 273.123	Hydrophilic surface: 174.7

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.