MMsINC Database Search


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MMsINC code: MMs00006605

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.524 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.74516	SlogP: 0.34657	Reactive groups: 0

Topological Properties
Globularity: 0.0626491	Sterimol/B1: 2.44357	Sterimol/B2: 2.51647	Sterimol/B3: 3.47896
Sterimol/B4: 4.77581	Sterimol/L: 12.4636

Surface and Volume Properties
Accessible surface: 370.388	Positive charged surface: 222.318	Negative charged surface: 148.071	Volume: 170.375
Hydrophobic surface: 181.912	Hydrophilic surface: 188.476

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.