MMsINC Database Search


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MMsINC code: MMs00017423

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1cc2CC(NCc2cc1)C(O)=O

InChI:

InChI=1/C10H11NO3/c12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1928 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -0.94314	SlogP: 0.75747	Reactive groups: 0

Topological Properties
Globularity: 0.0482606	Sterimol/B1: 2.60136	Sterimol/B2: 3.05926	Sterimol/B3: 3.69886
Sterimol/B4: 4.39821	Sterimol/L: 11.8207

Surface and Volume Properties
Accessible surface: 379.171	Positive charged surface: 242.049	Negative charged surface: 137.122	Volume: 176.375
Hydrophobic surface: 202.475	Hydrophilic surface: 176.696

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.