MMsINC Database Search


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MMsINC code: MMs01231453

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O1C(C1C(O)=O)c1ccccc1

InChI:

InChI=1/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7307 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.64576	SlogP: 1.3066	Reactive groups: 1

Topological Properties
Globularity: 0.303532	Sterimol/B1: 3.39301	Sterimol/B2: 3.50712	Sterimol/B3: 3.87126
Sterimol/B4: 4.01237	Sterimol/L: 9.99787

Surface and Volume Properties
Accessible surface: 341.899	Positive charged surface: 197.91	Negative charged surface: 143.989	Volume: 153.875
Hydrophobic surface: 237.523	Hydrophilic surface: 104.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01231454
ENAMINE-ZINC00488416