MMsINC Database Search


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MMsINC code: MMs02336309

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1c2c(ccc1)C(=O)C1C(CC(C)=C(C1)C)C2=O

InChI:

InChI=1/C16H16O3/c1-8-6-11-12(7-9(8)2)16(19)14-10(15(11)18)4-3-5-13(14)17/h3-5,11-12,17H,6-7H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9328 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -2.37385	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.187	Sterimol/B1: 3.50841	Sterimol/B2: 4.00542	Sterimol/B3: 4.04929
Sterimol/B4: 4.75797	Sterimol/L: 12.9297

Surface and Volume Properties
Accessible surface: 449.504	Positive charged surface: 281.435	Negative charged surface: 168.068	Volume: 245.375
Hydrophobic surface: 346.399	Hydrophilic surface: 103.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.