MMsINC Database Search


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MMsINC code: MMs02269520

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC1

InChI:

InChI=1/C10H11NO2/c1-13-9-4-2-8(3-5-9)10(12)11-6-7-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5853 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.62424	SlogP: 1.151	Reactive groups: 1

Topological Properties
Globularity: 0.0242405	Sterimol/B1: 2.36662	Sterimol/B2: 2.41024	Sterimol/B3: 2.41515
Sterimol/B4: 5.53819	Sterimol/L: 12.8452

Surface and Volume Properties
Accessible surface: 385.437	Positive charged surface: 247.885	Negative charged surface: 137.552	Volume: 178
Hydrophobic surface: 330.693	Hydrophilic surface: 54.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.