MMsINC Database Search


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MMsINC code: MMs00613410

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O(C(=O)C)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C12H10O3/c1-8(13)15-12-7-10-5-3-2-4-9(10)6-11(12)14/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6936 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.25433	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0328459	Sterimol/B1: 2.76994	Sterimol/B2: 3.03179	Sterimol/B3: 3.44206
Sterimol/B4: 4.96816	Sterimol/L: 13.0077

Surface and Volume Properties
Accessible surface: 408.054	Positive charged surface: 223.777	Negative charged surface: 173.149	Volume: 192.25
Hydrophobic surface: 321.078	Hydrophilic surface: 86.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.