MMsINC Database Search


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MMsINC code: MMs01277023

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(CC)c1ccc(cc1OC)C(=O)N

InChI:

InChI=1/C10H13NO3/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6334 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.06497	SlogP: 1.1928	Reactive groups: 0

Topological Properties
Globularity: 0.0221994	Sterimol/B1: 2.37674	Sterimol/B2: 2.37967	Sterimol/B3: 3.62745
Sterimol/B4: 6.2808	Sterimol/L: 12.6994

Surface and Volume Properties
Accessible surface: 410.121	Positive charged surface: 291.53	Negative charged surface: 118.591	Volume: 189.375
Hydrophobic surface: 268.721	Hydrophilic surface: 141.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.