MMsINC Database Search


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MMsINC code: MMs00623688

Type: Neutral
Formula: C₁₂H₂₁NO₃

SMILES:

OC(=O)CC(CC(=O)NC1CCCCC1)C

InChI:

InChI=1/C12H21NO3/c1-9(8-12(15)16)7-11(14)13-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2878 kcal/mol

Physical Properties
Molecular Weight: 227.304 g/mol	logS: -1.71092	SlogP: 1.9362	Reactive groups: 0

Topological Properties
Globularity: 0.0697405	Sterimol/B1: 1.98472	Sterimol/B2: 3.41662	Sterimol/B3: 4.20557
Sterimol/B4: 4.73051	Sterimol/L: 15.8481

Surface and Volume Properties
Accessible surface: 472.339	Positive charged surface: 351.991	Negative charged surface: 120.348	Volume: 231.375
Hydrophobic surface: 327.885	Hydrophilic surface: 144.454

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

MMs00623689
CHEMBRIDGE-ZINC00463103