MMsINC Database Search


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MMsINC code: MMs00049723

Type: Neutral
Formula: C₉H₈O₄

SMILES:

OC(=O)c1cc(cc(c1)C)C(O)=O

InChI:

InChI=1/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6151 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.7976	SlogP: 1.39142	Reactive groups: 0

Topological Properties
Globularity: 0.0164891	Sterimol/B1: 2.10304	Sterimol/B2: 2.5121	Sterimol/B3: 5.28265
Sterimol/B4: 5.2838	Sterimol/L: 9.42108

Surface and Volume Properties
Accessible surface: 363.144	Positive charged surface: 204.223	Negative charged surface: 158.921	Volume: 160.75
Hydrophobic surface: 170.842	Hydrophilic surface: 192.302

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00049724
APOLLO-ZINC01672687