MMsINC Database Search


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MMsINC code: MMs02311696

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)C(N)(CCCC)CC

InChI:

InChI=1/C8H17NO2/c1-3-5-6-8(9,4-2)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1541 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.36614	SlogP: 1.3687	Reactive groups: 0

Topological Properties
Globularity: 0.134608	Sterimol/B1: 3.37507	Sterimol/B2: 3.40509	Sterimol/B3: 3.47316
Sterimol/B4: 4.41833	Sterimol/L: 12.2349

Surface and Volume Properties
Accessible surface: 370.221	Positive charged surface: 267.806	Negative charged surface: 102.415	Volume: 172.25
Hydrophobic surface: 217.129	Hydrophilic surface: 153.092

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.