MMsINC Database Search


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MMsINC code: MMs03922130

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1c2CCC3C4CCC(=O)C4(CCC3c2ccc1O)C

InChI:

InChI=1/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.816 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.43718	SlogP: 3.52297	Reactive groups: 0

Topological Properties
Globularity: 0.104295	Sterimol/B1: 2.00973	Sterimol/B2: 3.67578	Sterimol/B3: 4.97745
Sterimol/B4: 4.98381	Sterimol/L: 14.0959

Surface and Volume Properties
Accessible surface: 477.482	Positive charged surface: 324.153	Negative charged surface: 153.33	Volume: 276.125
Hydrophobic surface: 336.191	Hydrophilic surface: 141.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.