MMsINC Database Search


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MMsINC code: MMs00702439

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

OC(=O)CCCCCC(N)CCC

InChI:

InChI=1/C10H21NO2/c1-2-6-9(11)7-4-3-5-8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.37068 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -1.32439	SlogP: 2.1489	Reactive groups: 0

Topological Properties
Globularity: 0.0382379	Sterimol/B1: 2.46871	Sterimol/B2: 2.80125	Sterimol/B3: 3.09305
Sterimol/B4: 4.10293	Sterimol/L: 16.8687

Surface and Volume Properties
Accessible surface: 457.078	Positive charged surface: 349.948	Negative charged surface: 107.129	Volume: 208
Hydrophobic surface: 289.587	Hydrophilic surface: 167.491

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.