MMsINC Database Search


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MMsINC code: MMs02311695

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C9H19NO2/c1-3-5-7-9(10,6-4-2)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.976 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.88136	SlogP: 1.7588	Reactive groups: 0

Topological Properties
Globularity: 0.102539	Sterimol/B1: 3.18026	Sterimol/B2: 3.30453	Sterimol/B3: 3.55408
Sterimol/B4: 4.74464	Sterimol/L: 13.4621

Surface and Volume Properties
Accessible surface: 400.277	Positive charged surface: 295.368	Negative charged surface: 104.91	Volume: 190.25
Hydrophobic surface: 247.764	Hydrophilic surface: 152.513

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.