MMsINC Database Search


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MMsINC code: MMs03732497

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(Cc1ccccc1)C(C(=O)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0382 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.10685	SlogP: 1.3434	Reactive groups: 0

Topological Properties
Globularity: 0.0672579	Sterimol/B1: 2.16813	Sterimol/B2: 3.2416	Sterimol/B3: 3.25522
Sterimol/B4: 5.18668	Sterimol/L: 12.8804

Surface and Volume Properties
Accessible surface: 406.836	Positive charged surface: 247.196	Negative charged surface: 159.64	Volume: 183.875
Hydrophobic surface: 271.952	Hydrophilic surface: 134.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.