MMsINC Database Search


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MMsINC code: MMs02648420

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OC(CN(O)C(=O)c1ccccc1)C

InChI:

InChI=1/C10H13NO3/c1-8(12)7-11(14)10(13)9-5-3-2-4-6-9/h2-6,8,12,14H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2967 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.45907	SlogP: 0.8988	Reactive groups: 0

Topological Properties
Globularity: 0.0389655	Sterimol/B1: 2.86487	Sterimol/B2: 3.10288	Sterimol/B3: 3.65106
Sterimol/B4: 3.81446	Sterimol/L: 13.2064

Surface and Volume Properties
Accessible surface: 395.016	Positive charged surface: 245.794	Negative charged surface: 149.221	Volume: 188.125
Hydrophobic surface: 290.121	Hydrophilic surface: 104.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.