MMsINC Database Search


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MMsINC code: MMs00289842

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O1CCOc2cc(N)c(cc12)C(=O)C

InChI:

InChI=1/C10H11NO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.296 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.66763	SlogP: 1.2426	Reactive groups: 0

Topological Properties
Globularity: 0.0331772	Sterimol/B1: 2.08508	Sterimol/B2: 2.88945	Sterimol/B3: 2.91686
Sterimol/B4: 6.41767	Sterimol/L: 11.6465

Surface and Volume Properties
Accessible surface: 374.932	Positive charged surface: 268.061	Negative charged surface: 106.871	Volume: 176.75
Hydrophobic surface: 271.923	Hydrophilic surface: 103.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.