MMsINC Database Search


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MMsINC code: MMs02282130

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

O(CC)C(=O)NC(CC)CO

InChI:

InChI=1/C7H15NO3/c1-3-6(5-9)8-7(10)11-4-2/h6,9H,3-5H2,1-2H3,(H,8,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.92267 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: -0.49358	SlogP: 0.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0908174	Sterimol/B1: 2.07079	Sterimol/B2: 2.89905	Sterimol/B3: 3.19803
Sterimol/B4: 6.35519	Sterimol/L: 11.9857

Surface and Volume Properties
Accessible surface: 387.199	Positive charged surface: 297.667	Negative charged surface: 89.532	Volume: 165.875
Hydrophobic surface: 245.437	Hydrophilic surface: 141.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.