MMsINC Database Search


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MMsINC code: MMs02162666

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O1CCN(c2c1cc(cc2)C(O)=O)C

InChI:

InChI=1/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8681 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.48091	SlogP: 1.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0382362	Sterimol/B1: 2.25954	Sterimol/B2: 2.58971	Sterimol/B3: 3.09866
Sterimol/B4: 5.99929	Sterimol/L: 12.0187

Surface and Volume Properties
Accessible surface: 379.829	Positive charged surface: 273.394	Negative charged surface: 106.435	Volume: 177.125
Hydrophobic surface: 260.154	Hydrophilic surface: 119.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02162667
MAYBRIDGE-ZINC04271792