MMsINC Database Search


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MMsINC code: MMs02902666

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1ccc(cc1C(O)=O)CN

InChI:

InChI=1/C8H9NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,4,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3215 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.65725	SlogP: 0.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0539128	Sterimol/B1: 2.51164	Sterimol/B2: 2.8879	Sterimol/B3: 2.99584
Sterimol/B4: 5.98938	Sterimol/L: 10.6376

Surface and Volume Properties
Accessible surface: 349.055	Positive charged surface: 231.734	Negative charged surface: 117.321	Volume: 151.375
Hydrophobic surface: 143.049	Hydrophilic surface: 206.006

Pharmacophoric Properties
Hydrogen bond donors: 4	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.