MMsINC Database Search


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MMsINC code: MMs03120397

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

s1cccc1CC(CC(O)=O)C(=O)[O-]

InChI:

InChI=1/C9H10O4S/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.395781 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -1.11711	SlogP: 0.13137	Reactive groups: 0

Topological Properties
Globularity: 0.128198	Sterimol/B1: 2.76945	Sterimol/B2: 3.33002	Sterimol/B3: 3.81733
Sterimol/B4: 4.93601	Sterimol/L: 12.2825

Surface and Volume Properties
Accessible surface: 389.706	Positive charged surface: 176.252	Negative charged surface: 213.454	Volume: 183.375
Hydrophobic surface: 231.729	Hydrophilic surface: 157.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03120396
PUBCHEM-ZINC04419532