MMsINC Database Search


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MMsINC code: MMs02304738

Type: Neutral
Formula: C₈H₁₁NO₃

SMILES:

o1cccc1CNC(OCC)=O

InChI:

InChI=1/C8H11NO3/c1-2-11-8(10)9-6-7-4-3-5-12-7/h3-5H,2,6H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.74625 kcal/mol

Physical Properties
Molecular Weight: 169.18 g/mol	logS: -1.68661	SlogP: 1.7921	Reactive groups: 0

Topological Properties
Globularity: 0.0585923	Sterimol/B1: 2.14931	Sterimol/B2: 3.04969	Sterimol/B3: 3.38265
Sterimol/B4: 4.41975	Sterimol/L: 13.6943

Surface and Volume Properties
Accessible surface: 388.487	Positive charged surface: 244.492	Negative charged surface: 143.995	Volume: 163
Hydrophobic surface: 279.932	Hydrophilic surface: 108.555

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