MMsINC Database Search


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MMsINC code: MMs02217978

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

o1c2c(cc(cc2)C(=O)C)cc1C(C)=C

InChI:

InChI=1/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0801 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.78214	SlogP: 3.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0480687	Sterimol/B1: 2.40485	Sterimol/B2: 3.75001	Sterimol/B3: 4.28456
Sterimol/B4: 4.36766	Sterimol/L: 13.2345

Surface and Volume Properties
Accessible surface: 430.141	Positive charged surface: 234.877	Negative charged surface: 189.593	Volume: 205.375
Hydrophobic surface: 342.957	Hydrophilic surface: 87.184

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.