MMsINC Database Search


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MMsINC code: MMs02818604

Type: Neutral
Formula: C₇H₉NO₃

SMILES:

Oc1c(CO)c(O)cnc1C

InChI:

InChI=1/C7H9NO3/c1-4-7(11)5(3-9)6(10)2-8-4/h2,9-11H,3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1263 kcal/mol

Physical Properties
Molecular Weight: 155.153 g/mol	logS: 0.51275	SlogP: 0.55992	Reactive groups: 0

Topological Properties
Globularity: 0.0665691	Sterimol/B1: 2.49501	Sterimol/B2: 2.619	Sterimol/B3: 3.37603
Sterimol/B4: 5.01407	Sterimol/L: 9.67272

Surface and Volume Properties
Accessible surface: 332.532	Positive charged surface: 248.329	Negative charged surface: 84.2023	Volume: 142
Hydrophobic surface: 183.966	Hydrophilic surface: 148.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.