MMsINC Database Search


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MMsINC code: MMs02231379

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

OC(=O)c1c2c(cc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7404 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.70608	SlogP: 2.84642	Reactive groups: 0

Topological Properties
Globularity: 0.0095948	Sterimol/B1: 2.09537	Sterimol/B2: 2.51176	Sterimol/B3: 3.94001
Sterimol/B4: 4.9693	Sterimol/L: 11.6323

Surface and Volume Properties
Accessible surface: 375.861	Positive charged surface: 205.832	Negative charged surface: 159.957	Volume: 182.875
Hydrophobic surface: 287.877	Hydrophilic surface: 87.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02231380
NCID-ZINC01571201