MMsINC Database Search


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MMsINC code: MMs02322032

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O=C1C=CC(=O)c2c1cc(C)c(c2)C

InChI:

InChI=1/C12H10O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6946 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.5972	SlogP: 2.23864	Reactive groups: 1

Topological Properties
Globularity: 0.0324614	Sterimol/B1: 2.25588	Sterimol/B2: 2.52607	Sterimol/B3: 2.82885
Sterimol/B4: 5.70574	Sterimol/L: 10.758

Surface and Volume Properties
Accessible surface: 379.239	Positive charged surface: 197.522	Negative charged surface: 181.717	Volume: 180.5
Hydrophobic surface: 292.623	Hydrophilic surface: 86.616

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.