MMsINC Database Search


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MMsINC code: MMs02669231

Type: Neutral
Formula: C₉H₈O₄

SMILES:

O1Cc2c(C1=O)c(O)cc(OC)c2

InChI:

InChI=1/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3061 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.57744	SlogP: 1.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0300232	Sterimol/B1: 2.41171	Sterimol/B2: 2.4614	Sterimol/B3: 3.58712
Sterimol/B4: 4.87469	Sterimol/L: 11.2003

Surface and Volume Properties
Accessible surface: 356.757	Positive charged surface: 246.155	Negative charged surface: 110.602	Volume: 157.375
Hydrophobic surface: 214.855	Hydrophilic surface: 141.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.