MMsINC Database Search


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MMsINC code: MMs00879835

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

O(CC(O)CN1CCCCC1)CCC

InChI:

InChI=1/C11H23NO2/c1-2-8-14-10-11(13)9-12-6-4-3-5-7-12/h11,13H,2-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6044 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -0.71166	SlogP: 1.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0471952	Sterimol/B1: 2.90172	Sterimol/B2: 3.55045	Sterimol/B3: 3.81949
Sterimol/B4: 3.97292	Sterimol/L: 15.8819

Surface and Volume Properties
Accessible surface: 468.069	Positive charged surface: 391.56	Negative charged surface: 76.5088	Volume: 225.125
Hydrophobic surface: 398.647	Hydrophilic surface: 69.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00879836
CHEMDIV-ZINC02476679