MMsINC Database Search


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MMsINC code: MMs02925957

Type: Neutral
Formula: C₁₅H₁₀O₂

SMILES:

O\1c2c(cccc2)C(=O)/C/1=C\c1ccccc1

InChI:

InChI=1/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3155 kcal/mol

Physical Properties
Molecular Weight: 222.243 g/mol	logS: -4.54849	SlogP: 3.3028	Reactive groups: 1

Topological Properties
Globularity: 0.0296776	Sterimol/B1: 2.69497	Sterimol/B2: 2.85912	Sterimol/B3: 2.93768
Sterimol/B4: 5.05968	Sterimol/L: 14.0878

Surface and Volume Properties
Accessible surface: 433.542	Positive charged surface: 235.033	Negative charged surface: 198.509	Volume: 217.875
Hydrophobic surface: 408.47	Hydrophilic surface: 25.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.