MMsINC Database Search


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MMsINC code: MMs03524594

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(CC(NO)C)c1c(cccc1C)C

InChI:

InChI=1/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9477 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.57816	SlogP: 2.04954	Reactive groups: 0

Topological Properties
Globularity: 0.0644605	Sterimol/B1: 2.29078	Sterimol/B2: 2.57003	Sterimol/B3: 3.17829
Sterimol/B4: 7.17289	Sterimol/L: 12.5468

Surface and Volume Properties
Accessible surface: 418.371	Positive charged surface: 272.664	Negative charged surface: 145.707	Volume: 207.125
Hydrophobic surface: 327.769	Hydrophilic surface: 90.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.