MMsINC Database Search


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MMsINC code: MMs00075976

Type: Neutral
Formula: C₉H₁₃NO₃

SMILES:

OC(C(O)CO)c1ccc(N)cc1

InChI:

InChI=1/C9H13NO3/c10-7-3-1-6(2-4-7)9(13)8(12)5-11/h1-4,8-9,11-13H,5,10H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2854 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -0.4717	SlogP: -0.2491	Reactive groups: 0

Topological Properties
Globularity: 0.0742959	Sterimol/B1: 2.46446	Sterimol/B2: 3.205	Sterimol/B3: 3.41451
Sterimol/B4: 4.9828	Sterimol/L: 12.8099

Surface and Volume Properties
Accessible surface: 378.62	Positive charged surface: 253.432	Negative charged surface: 125.187	Volume: 174.875
Hydrophobic surface: 199.42	Hydrophilic surface: 179.2

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.