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MMsINC code: MMs02181176

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C1Nc2c(cccc2)C1(C)C

InChI:

InChI=1/C11H13NO2/c1-11(2)7-5-3-4-6-8(7)12-9(11)10(13)14/h3-6,9,12H,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4456 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.76459	SlogP: 1.8429	Reactive groups: 0

Topological Properties
Globularity: 0.195117	Sterimol/B1: 2.41093	Sterimol/B2: 2.43341	Sterimol/B3: 4.68631
Sterimol/B4: 5.58697	Sterimol/L: 11.3306

Surface and Volume Properties
Accessible surface: 379.06	Positive charged surface: 235.695	Negative charged surface: 143.365	Volume: 187.625
Hydrophobic surface: 241.68	Hydrophilic surface: 137.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02181177
MDPI-ZINC03847660