MMsINC Database Search


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MMsINC code: MMs02673744

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C10H13NO2/c1-8-2-4-9(5-3-8)11-10(13)6-7-12/h2-5,12H,6-7H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9745 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.74027	SlogP: 1.31592	Reactive groups: 0

Topological Properties
Globularity: 0.0256731	Sterimol/B1: 2.67944	Sterimol/B2: 2.92592	Sterimol/B3: 3.01964
Sterimol/B4: 4.67908	Sterimol/L: 14.0615

Surface and Volume Properties
Accessible surface: 407.887	Positive charged surface: 271.982	Negative charged surface: 135.905	Volume: 180.25
Hydrophobic surface: 311.323	Hydrophilic surface: 96.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.