MMsINC Database Search


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MMsINC code: MMs01075558

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2cc(OC(=O)C)ccc2C=CC1=O

InChI:

InChI=1/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9865 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -3.12452	SlogP: 1.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0260959	Sterimol/B1: 2.79711	Sterimol/B2: 2.95077	Sterimol/B3: 3.75879
Sterimol/B4: 4.60902	Sterimol/L: 13.1532

Surface and Volume Properties
Accessible surface: 394.999	Positive charged surface: 205.969	Negative charged surface: 189.03	Volume: 181.625
Hydrophobic surface: 285.694	Hydrophilic surface: 109.305

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.