MMsINC Database Search


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MMsINC code: MMs02110951

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(N)ccc1C(OC)=O

InChI:

InChI=1/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4834 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.12554	SlogP: 0.761	Reactive groups: 0

Topological Properties
Globularity: 0.0131867	Sterimol/B1: 2.3368	Sterimol/B2: 2.41	Sterimol/B3: 3.37055
Sterimol/B4: 4.73057	Sterimol/L: 11.8095

Surface and Volume Properties
Accessible surface: 355.618	Positive charged surface: 256.958	Negative charged surface: 98.6591	Volume: 154
Hydrophobic surface: 215.924	Hydrophilic surface: 139.694

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