MMsINC Database Search


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MMsINC code: MMs02330057

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C(=O)c1ccncc1)CCOC

InChI:

InChI=1/C9H11NO3/c1-12-6-7-13-9(11)8-2-4-10-5-3-8/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6904 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.65111	SlogP: 0.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0314773	Sterimol/B1: 2.33271	Sterimol/B2: 3.22101	Sterimol/B3: 3.33103
Sterimol/B4: 5.20608	Sterimol/L: 13.4164

Surface and Volume Properties
Accessible surface: 401.639	Positive charged surface: 319.799	Negative charged surface: 81.8398	Volume: 175
Hydrophobic surface: 339.698	Hydrophilic surface: 61.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.