MMsINC Database Search


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MMsINC code: MMs02902289

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.156 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.68369	SlogP: 0.5721	Reactive groups: 0

Topological Properties
Globularity: 0.171535	Sterimol/B1: 2.47891	Sterimol/B2: 2.8923	Sterimol/B3: 3.85142
Sterimol/B4: 5.05226	Sterimol/L: 9.80237

Surface and Volume Properties
Accessible surface: 348.644	Positive charged surface: 205.152	Negative charged surface: 143.492	Volume: 150.25
Hydrophobic surface: 155.285	Hydrophilic surface: 193.359

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02902290
PUBCHEM-ZINC02568216