MMsINC Database Search


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MMsINC code: MMs02232856

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1cc2c3c(CCC3=O)ccc2cc1

InChI:

InChI=1/C14H12O2/c1-16-11-6-4-9-2-3-10-5-7-13(15)14(10)12(9)8-11/h2-4,6,8H,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4175 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.68384	SlogP: 2.97727	Reactive groups: 0

Topological Properties
Globularity: 0.0180931	Sterimol/B1: 2.37909	Sterimol/B2: 2.38002	Sterimol/B3: 3.5629
Sterimol/B4: 5.83611	Sterimol/L: 12.6426

Surface and Volume Properties
Accessible surface: 415.049	Positive charged surface: 261.64	Negative charged surface: 142.338	Volume: 208.875
Hydrophobic surface: 365.153	Hydrophilic surface: 49.896

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.