MMsINC Database Search


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MMsINC code: MMs02126700

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1C=CC(=O)c2cc(OC)ccc12

InChI:

InChI=1/C10H8O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.555 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.53217	SlogP: 1.784	Reactive groups: 1

Topological Properties
Globularity: 0.0099255	Sterimol/B1: 2.37422	Sterimol/B2: 2.37589	Sterimol/B3: 3.94072
Sterimol/B4: 4.44784	Sterimol/L: 12.058

Surface and Volume Properties
Accessible surface: 356.112	Positive charged surface: 209.35	Negative charged surface: 146.761	Volume: 164.5
Hydrophobic surface: 303.952	Hydrophilic surface: 52.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.