MMsINC Database Search


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MMsINC code: MMs03248200

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5299 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.69675	SlogP: 2.648	Reactive groups: 1

Topological Properties
Globularity: 0.089374	Sterimol/B1: 2.3746	Sterimol/B2: 3.63566	Sterimol/B3: 4.87363
Sterimol/B4: 5.28696	Sterimol/L: 12.1375

Surface and Volume Properties
Accessible surface: 396.608	Positive charged surface: 226.42	Negative charged surface: 170.188	Volume: 201.375
Hydrophobic surface: 297.985	Hydrophilic surface: 98.623

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.