MMsINC Database Search


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MMsINC code: MMs02657769

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(C(OC)=O)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.379 kcal/mol

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

Topological Properties
Globularity: 0.017126	Sterimol/B1: 2.35032	Sterimol/B2: 2.39826	Sterimol/B3: 3.68351
Sterimol/B4: 5.21794	Sterimol/L: 11.0083

Surface and Volume Properties
Accessible surface: 351.575	Positive charged surface: 250.087	Negative charged surface: 101.488	Volume: 152.875
Hydrophobic surface: 218.404	Hydrophilic surface: 133.171

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.