MMsINC Database Search


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MMsINC code: MMs02428714

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1C2(C(C3C(=C4C(=CC(=O)CC4)CC3)CC2)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/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0589 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -2.76766	SlogP: 3.488	Reactive groups: 1

Topological Properties
Globularity: 0.124784	Sterimol/B1: 2.10115	Sterimol/B2: 3.39892	Sterimol/B3: 4.93994
Sterimol/B4: 5.8412	Sterimol/L: 14.5906

Surface and Volume Properties
Accessible surface: 479.557	Positive charged surface: 310.766	Negative charged surface: 168.79	Volume: 278.25
Hydrophobic surface: 360.192	Hydrophilic surface: 119.365

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

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.