MMsINC Database Search


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MMsINC code: MMs02342737

Type: Neutral
Formula: C₁₁H₂₅NO

SMILES:

OC(CNC(CCCCCC)C)C

InChI:

InChI=1/C11H25NO/c1-4-5-6-7-8-10(2)12-9-11(3)13/h10-13H,4-9H2,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0256 kcal/mol

Physical Properties
Molecular Weight: 187.327 g/mol	logS: -2.39922	SlogP: 2.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0503757	Sterimol/B1: 2.60208	Sterimol/B2: 2.95467	Sterimol/B3: 3.11246
Sterimol/B4: 6.64304	Sterimol/L: 15.0485

Surface and Volume Properties
Accessible surface: 479.358	Positive charged surface: 380.002	Negative charged surface: 99.3565	Volume: 226
Hydrophobic surface: 364.7	Hydrophilic surface: 114.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02342738
NCID-ZINC01717253