MMsINC Database Search


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MMsINC code: MMs03132189

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(CC)c1ccc(cc1)CC(=O)NO

InChI:

InChI=1/C10H13NO3/c1-2-14-9-5-3-8(4-6-9)7-10(12)11-13/h3-6,13H,2,7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7224 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.87945	SlogP: 1.13317	Reactive groups: 0

Topological Properties
Globularity: 0.0549812	Sterimol/B1: 2.8981	Sterimol/B2: 3.03922	Sterimol/B3: 3.54046
Sterimol/B4: 4.27572	Sterimol/L: 14.871

Surface and Volume Properties
Accessible surface: 423.343	Positive charged surface: 278.323	Negative charged surface: 145.02	Volume: 190.125
Hydrophobic surface: 269.295	Hydrophilic surface: 154.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.