MMsINC Database Search


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MMsINC code: MMs02757791

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(ccc1NC(=O)CCC)C

InChI:

InChI=1/C11H15NO2/c1-3-4-11(14)12-9-6-5-8(2)7-10(9)13/h5-7,13H,3-4H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0907 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.42329	SlogP: 2.43922	Reactive groups: 0

Topological Properties
Globularity: 0.0286107	Sterimol/B1: 2.65598	Sterimol/B2: 2.97939	Sterimol/B3: 3.57436
Sterimol/B4: 4.71125	Sterimol/L: 14.3617

Surface and Volume Properties
Accessible surface: 431.402	Positive charged surface: 293.12	Negative charged surface: 138.282	Volume: 198
Hydrophobic surface: 321.365	Hydrophilic surface: 110.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.