MMsINC Database Search


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MMsINC code: MMs02249320

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(Cc1ccccc1N)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0745 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.93409	SlogP: 0.25677	Reactive groups: 0

Topological Properties
Globularity: 0.0681149	Sterimol/B1: 2.42344	Sterimol/B2: 2.6891	Sterimol/B3: 3.13734
Sterimol/B4: 5.69436	Sterimol/L: 11.7473

Surface and Volume Properties
Accessible surface: 365.695	Positive charged surface: 215.317	Negative charged surface: 150.378	Volume: 167.625
Hydrophobic surface: 192.919	Hydrophilic surface: 172.776

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02249321
NCID-ZINC01594969