MMsINC Database Search


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MMsINC code: MMs02325953

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

OC(=O)C(NCCCC)C(CC)C

InChI:

InChI=1/C10H21NO2/c1-4-6-7-11-9(10(12)13)8(3)5-2/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7582 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -1.64349	SlogP: 1.8754	Reactive groups: 0

Topological Properties
Globularity: 0.0867796	Sterimol/B1: 2.76961	Sterimol/B2: 3.28918	Sterimol/B3: 3.2987
Sterimol/B4: 5.05119	Sterimol/L: 14.5312

Surface and Volume Properties
Accessible surface: 432.392	Positive charged surface: 321.874	Negative charged surface: 110.518	Volume: 206.875
Hydrophobic surface: 290.925	Hydrophilic surface: 141.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.