MMsINC Database Search


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MMsINC code: MMs02864018

Type: Neutral
Formula: C₁₀H₁₉NO₂

SMILES:

OC(=O)C(N)CCCC1CCCC1

InChI:

InChI=1/C10H19NO2/c11-9(10(12)13)7-3-6-8-4-1-2-5-8/h8-9H,1-7,11H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6214 kcal/mol

Physical Properties
Molecular Weight: 185.267 g/mol	logS: -2.796	SlogP: 1.7588	Reactive groups: 0

Topological Properties
Globularity: 0.106497	Sterimol/B1: 2.2446	Sterimol/B2: 3.45958	Sterimol/B3: 3.69319
Sterimol/B4: 4.559	Sterimol/L: 13.4231

Surface and Volume Properties
Accessible surface: 421.696	Positive charged surface: 315.194	Negative charged surface: 106.501	Volume: 195.625
Hydrophobic surface: 274.838	Hydrophilic surface: 146.858

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.