MMsINC Database Search


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MMsINC code: MMs02657009

Type: Neutral
Formula: C₉H₈O₃

SMILES:

Oc1c(cc(cc1C)C=O)C=O

InChI:

InChI=1/C9H8O3/c1-6-2-7(4-10)3-8(5-11)9(6)12/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6023 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.19562	SlogP: 1.32562	Reactive groups: 1

Topological Properties
Globularity: 0.027987	Sterimol/B1: 2.11001	Sterimol/B2: 2.48329	Sterimol/B3: 2.50655
Sterimol/B4: 6.72081	Sterimol/L: 10.0094

Surface and Volume Properties
Accessible surface: 340.933	Positive charged surface: 211.566	Negative charged surface: 129.367	Volume: 154
Hydrophobic surface: 182.195	Hydrophilic surface: 158.738

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.