MMsINC Database Search


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MMsINC code: MMs02129252

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(CC1CC1)c1ccccc1C(=O)N

InChI:

InChI=1/C11H13NO2/c12-11(13)9-3-1-2-4-10(9)14-7-8-5-6-8/h1-4,8H,5-7H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.494 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.31609	SlogP: 1.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0387416	Sterimol/B1: 2.65079	Sterimol/B2: 3.10325	Sterimol/B3: 3.24061
Sterimol/B4: 6.50549	Sterimol/L: 12.0098

Surface and Volume Properties
Accessible surface: 413.326	Positive charged surface: 261.658	Negative charged surface: 151.668	Volume: 191.75
Hydrophobic surface: 270.016	Hydrophilic surface: 143.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.