MMsINC Database Search


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MMsINC code: MMs03147531

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1C2(C(C3C(CC2)c2c(cc(O)cc2)CC3)CCC1=O)C

InChI:

InChI=1/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.673 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.93146	SlogP: 3.54387	Reactive groups: 0

Topological Properties
Globularity: 0.126023	Sterimol/B1: 2.19277	Sterimol/B2: 4.16219	Sterimol/B3: 4.23949
Sterimol/B4: 5.15907	Sterimol/L: 14.929

Surface and Volume Properties
Accessible surface: 478.09	Positive charged surface: 313.323	Negative charged surface: 164.766	Volume: 274.75
Hydrophobic surface: 357.281	Hydrophilic surface: 120.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.