MMsINC Database Search


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MMsINC code: MMs00995966

Type: Neutral
Formula: C₁₁H₂₁NO₂

SMILES:

O(C(=O)NC1CC(CC(C1)C)(C)C)C

InChI:

InChI=1/C11H21NO2/c1-8-5-9(12-10(13)14-4)7-11(2,3)6-8/h8-9H,5-7H2,1-4H3,(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)=42.2673 kcal/mol

Physical Properties
Molecular Weight: 199.294 g/mol	logS: -2.85673	SlogP: 2.5572	Reactive groups: 0

Topological Properties
Globularity: 0.201295	Sterimol/B1: 2.55314	Sterimol/B2: 2.803	Sterimol/B3: 4.32091
Sterimol/B4: 6.51629	Sterimol/L: 11.9858

Surface and Volume Properties
Accessible surface: 415.166	Positive charged surface: 319.652	Negative charged surface: 95.5139	Volume: 213.875
Hydrophobic surface: 318.114	Hydrophilic surface: 97.052

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