MMsINC Database Search


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MMsINC code: MMs00723919

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

OC(=O)C(CCCCN)CCC

InChI:

InChI=1/C9H19NO2/c1-2-5-8(9(11)12)6-3-4-7-10/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.69402 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -0.99718	SlogP: 1.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0552005	Sterimol/B1: 2.52421	Sterimol/B2: 2.7724	Sterimol/B3: 3.03171
Sterimol/B4: 5.25882	Sterimol/L: 14.4507

Surface and Volume Properties
Accessible surface: 419.538	Positive charged surface: 331.889	Negative charged surface: 87.649	Volume: 188.125
Hydrophobic surface: 255.138	Hydrophilic surface: 164.4

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.