MMsINC Database Search


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MMsINC code: MMs02343914

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-8(12)10(13)11-7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,11,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3545 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.65568	SlogP: 0.95	Reactive groups: 0

Topological Properties
Globularity: 0.102085	Sterimol/B1: 2.47077	Sterimol/B2: 2.50364	Sterimol/B3: 4.05549
Sterimol/B4: 4.88784	Sterimol/L: 12.6902

Surface and Volume Properties
Accessible surface: 402.353	Positive charged surface: 248.023	Negative charged surface: 154.331	Volume: 181.875
Hydrophobic surface: 285.67	Hydrophilic surface: 116.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.