MMsINC Database Search


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MMsINC code: MMs00538277

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O1c2c(OCC1)ccc(C(=O)C)c2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4973 kcal/mol

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

Topological Properties
Globularity: 0.0312943	Sterimol/B1: 2.86096	Sterimol/B2: 2.94701	Sterimol/B3: 4.0551
Sterimol/B4: 4.57225	Sterimol/L: 12.2146

Surface and Volume Properties
Accessible surface: 375.478	Positive charged surface: 271.799	Negative charged surface: 103.679	Volume: 177.625
Hydrophobic surface: 280.356	Hydrophilic surface: 95.122

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.