MMsINC Database Search


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MMsINC code: MMs02435649

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(CC(O)=O)c1ccccc1CO

InChI:

InChI=1/C9H10O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9605 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.20212	SlogP: 0.9087	Reactive groups: 0

Topological Properties
Globularity: 0.0209906	Sterimol/B1: 2.37405	Sterimol/B2: 2.37619	Sterimol/B3: 3.2794
Sterimol/B4: 6.33102	Sterimol/L: 11.7211

Surface and Volume Properties
Accessible surface: 381.979	Positive charged surface: 240.472	Negative charged surface: 141.508	Volume: 167.375
Hydrophobic surface: 222.016	Hydrophilic surface: 159.963

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02435650
NCID-ZINC05064239