MMsINC Database Search


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MMsINC code: MMs02306425

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)c1cc(C)c(N)c(c1)C

InChI:

InChI=1/C9H11NO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3323 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.3961	SlogP: 1.58384	Reactive groups: 0

Topological Properties
Globularity: 0.0281011	Sterimol/B1: 2.3391	Sterimol/B2: 2.51224	Sterimol/B3: 2.51249
Sterimol/B4: 7.06484	Sterimol/L: 10.6032

Surface and Volume Properties
Accessible surface: 356.309	Positive charged surface: 221.217	Negative charged surface: 135.092	Volume: 164.25
Hydrophobic surface: 218.405	Hydrophilic surface: 137.904

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02306426
NCID-ZINC01670387