MMsINC Database Search


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MMsINC code: MMs00005613

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O(C)c1cc2c(cc(cc2)C=O)cc1

InChI:

InChI=1/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6802 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.31925	SlogP: 2.6609	Reactive groups: 1

Topological Properties
Globularity: 0.00725246	Sterimol/B1: 2.37403	Sterimol/B2: 2.37636	Sterimol/B3: 3.99549
Sterimol/B4: 4.24465	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 384.629	Positive charged surface: 238.496	Negative charged surface: 135.316	Volume: 185.375
Hydrophobic surface: 313.308	Hydrophilic surface: 71.321

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.