MMsINC Database Search


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MMsINC code: MMs02672765

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(CC(OCC)=O)c1ccc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3748 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.22589	SlogP: 1.33192	Reactive groups: 1

Topological Properties
Globularity: 0.0144886	Sterimol/B1: 2.37533	Sterimol/B2: 2.51215	Sterimol/B3: 2.5713
Sterimol/B4: 4.70543	Sterimol/L: 15.737

Surface and Volume Properties
Accessible surface: 433.005	Positive charged surface: 298.74	Negative charged surface: 134.265	Volume: 193.25
Hydrophobic surface: 347.103	Hydrophilic surface: 85.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.