MMsINC Database Search


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MMsINC code: MMs02213487

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O=C1c2c(NCC1C(OC)=O)cccc2

InChI:

InChI=1/C11H11NO3/c1-15-11(14)8-6-12-9-5-3-2-4-7(9)10(8)13/h2-5,8,12H,6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2059 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.79974	SlogP: 1.084	Reactive groups: 0

Topological Properties
Globularity: 0.249955	Sterimol/B1: 2.39337	Sterimol/B2: 2.50893	Sterimol/B3: 5.23405
Sterimol/B4: 5.8066	Sterimol/L: 11.3349

Surface and Volume Properties
Accessible surface: 400.081	Positive charged surface: 271.386	Negative charged surface: 128.695	Volume: 191.625
Hydrophobic surface: 305.507	Hydrophilic surface: 94.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.