MMsINC Database Search


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MMsINC code: MMs03137074

Type: Neutral
Formula: C₁₀H₁₇NO

SMILES:

O=C(N)C(CC)C=1CCCCC=1

InChI:

InChI=1/C10H17NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h6,9H,2-5,7H2,1H3,(H2,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5196 kcal/mol

Physical Properties
Molecular Weight: 167.252 g/mol	logS: -2.55344	SlogP: 1.9983	Reactive groups: 0

Topological Properties
Globularity: 0.233264	Sterimol/B1: 2.46717	Sterimol/B2: 3.62199	Sterimol/B3: 3.79162
Sterimol/B4: 5.7308	Sterimol/L: 10.9443

Surface and Volume Properties
Accessible surface: 375.327	Positive charged surface: 281.378	Negative charged surface: 93.9489	Volume: 182.75
Hydrophobic surface: 263.983	Hydrophilic surface: 111.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.