MMsINC Database Search


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MMsINC code: MMs02673704

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C10H13NO2/c1-3-8-6-4-5-7-9(8)11-10(12)13-2/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4111 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.33948	SlogP: 2.42727	Reactive groups: 0

Topological Properties
Globularity: 0.0650194	Sterimol/B1: 2.20472	Sterimol/B2: 2.54559	Sterimol/B3: 3.48061
Sterimol/B4: 7.47995	Sterimol/L: 11.6775

Surface and Volume Properties
Accessible surface: 387.208	Positive charged surface: 268.71	Negative charged surface: 118.498	Volume: 183.625
Hydrophobic surface: 316.071	Hydrophilic surface: 71.137

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.