MMsINC Database Search


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MMsINC code: MMs02823309

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(C(CN)C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-8(7-12)10(11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5501 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.38521	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.205768	Sterimol/B1: 2.15765	Sterimol/B2: 3.41601	Sterimol/B3: 4.26069
Sterimol/B4: 7.01033	Sterimol/L: 12.118

Surface and Volume Properties
Accessible surface: 401.991	Positive charged surface: 264.031	Negative charged surface: 137.96	Volume: 195.125
Hydrophobic surface: 245.684	Hydrophilic surface: 156.307

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