MMsINC Database Search


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MMsINC code: MMs02657964

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,11,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4674 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.59356	SlogP: 1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0366707	Sterimol/B1: 2.57731	Sterimol/B2: 3.08508	Sterimol/B3: 3.66136
Sterimol/B4: 4.12857	Sterimol/L: 13.4303

Surface and Volume Properties
Accessible surface: 397.482	Positive charged surface: 254.314	Negative charged surface: 143.168	Volume: 181.25
Hydrophobic surface: 294.258	Hydrophilic surface: 103.224

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.