MMsINC Database Search


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MMsINC code: MMs02520078

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1CC(Cc2ccccc2)C(O)(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H18O3/c19-17-18(20,12-15-9-5-2-6-10-15)16(13-21-17)11-14-7-3-1-4-8-14/h1-10,16,20H,11-13H2/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7174 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.68008	SlogP: 2.37584	Reactive groups: 0

Topological Properties
Globularity: 0.0612971	Sterimol/B1: 2.98803	Sterimol/B2: 3.35242	Sterimol/B3: 3.64644
Sterimol/B4: 4.72636	Sterimol/L: 16.4239

Surface and Volume Properties
Accessible surface: 509.055	Positive charged surface: 295.628	Negative charged surface: 213.427	Volume: 277.625
Hydrophobic surface: 441.788	Hydrophilic surface: 67.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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.