MMsINC Database Search


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MMsINC code: MMs02223842

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OC(=O)CCC(=O)c1[nH]ccc1

InChI:

InChI=1/C8H9NO3/c10-7(3-4-8(11)12)6-2-1-5-9-6/h1-2,5,9H,3-4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.58392 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.04561	SlogP: 1.0622	Reactive groups: 0

Topological Properties
Globularity: 0.0179219	Sterimol/B1: 2.37411	Sterimol/B2: 2.3764	Sterimol/B3: 3.55297
Sterimol/B4: 3.65249	Sterimol/L: 12.9947

Surface and Volume Properties
Accessible surface: 354.342	Positive charged surface: 201.678	Negative charged surface: 152.664	Volume: 154.25
Hydrophobic surface: 174.379	Hydrophilic surface: 179.963

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

MMs02223843
NCID-ZINC01561730