MMsINC Database Search


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MMsINC code: MMs02921761

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

o1cccc1CNC(=O)CC(C)(C)C

InChI:

InChI=1/C11H17NO2/c1-11(2,3)7-10(13)12-8-9-5-4-6-14-9/h4-6H,7-8H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7264 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -3.03737	SlogP: 2.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0944348	Sterimol/B1: 1.969	Sterimol/B2: 3.44242	Sterimol/B3: 3.53212
Sterimol/B4: 4.71634	Sterimol/L: 13.9267

Surface and Volume Properties
Accessible surface: 435.25	Positive charged surface: 273.966	Negative charged surface: 161.283	Volume: 206.125
Hydrophobic surface: 329.351	Hydrophilic surface: 105.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.