MMsINC Database Search


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MMsINC code: MMs00019670

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)C(C)C

InChI:

InChI=1/C10H13NO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3756 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.14191	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.0532608	Sterimol/B1: 2.17708	Sterimol/B2: 3.32455	Sterimol/B3: 4.28806
Sterimol/B4: 4.36267	Sterimol/L: 13.113

Surface and Volume Properties
Accessible surface: 403.629	Positive charged surface: 257.274	Negative charged surface: 146.356	Volume: 181
Hydrophobic surface: 268.746	Hydrophilic surface: 134.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.