MMsINC Database Search


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MMsINC code: MMs02477235

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O1C(=Cc2c(cccc2)C1=O)\C=C/CC

InChI:

InChI=1/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9431 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -4.12244	SlogP: 3.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0526766	Sterimol/B1: 2.28786	Sterimol/B2: 3.42999	Sterimol/B3: 4.07156
Sterimol/B4: 4.65046	Sterimol/L: 13.2256

Surface and Volume Properties
Accessible surface: 420.853	Positive charged surface: 246.717	Negative charged surface: 174.136	Volume: 202.875
Hydrophobic surface: 340.489	Hydrophilic surface: 80.364

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.