MMsINC Database Search


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MMsINC code: MMs00056920

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O1c2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3754 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.61497	SlogP: 1.07467	Reactive groups: 0

Topological Properties
Globularity: 0.0420987	Sterimol/B1: 2.56626	Sterimol/B2: 3.17663	Sterimol/B3: 3.19944
Sterimol/B4: 4.68922	Sterimol/L: 11.5095

Surface and Volume Properties
Accessible surface: 346.978	Positive charged surface: 196.295	Negative charged surface: 150.682	Volume: 149.625
Hydrophobic surface: 237.246	Hydrophilic surface: 109.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00056921
APOLLO-ZINC04218432