MMsINC Database Search


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MMsINC code: MMs02636302

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1C2C(C(=CC1=O)c1ccccc1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C17H18O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-8,14,16H,9-10H2,1-2H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0509 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.98343	SlogP: 3.0007	Reactive groups: 0

Topological Properties
Globularity: 0.152203	Sterimol/B1: 2.56943	Sterimol/B2: 3.61936	Sterimol/B3: 3.69987
Sterimol/B4: 6.98649	Sterimol/L: 13.9151

Surface and Volume Properties
Accessible surface: 473.299	Positive charged surface: 283.503	Negative charged surface: 189.796	Volume: 266.875
Hydrophobic surface: 367.716	Hydrophilic surface: 105.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.