MMsINC Database Search


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MMsINC code: MMs02331060

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C(=O)c1ccccc1NCCO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6809 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.36053	SlogP: 0.8774	Reactive groups: 0

Topological Properties
Globularity: 0.0395753	Sterimol/B1: 1.98022	Sterimol/B2: 2.54518	Sterimol/B3: 2.89029
Sterimol/B4: 8.22443	Sterimol/L: 11.7907

Surface and Volume Properties
Accessible surface: 413.206	Positive charged surface: 308.513	Negative charged surface: 104.693	Volume: 190.5
Hydrophobic surface: 323.31	Hydrophilic surface: 89.896

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