MMsINC Database Search


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MMsINC code: MMs03916673

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C

InChI:

InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/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)=73.3329 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.11258	SlogP: 3.81737	Reactive groups: 0

Topological Properties
Globularity: 0.146285	Sterimol/B1: 1.99575	Sterimol/B2: 3.21377	Sterimol/B3: 5.27745
Sterimol/B4: 5.68092	Sterimol/L: 14.3232

Surface and Volume Properties
Accessible surface: 472.36	Positive charged surface: 313.567	Negative charged surface: 158.793	Volume: 272.5
Hydrophobic surface: 365.594	Hydrophilic surface: 106.766

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.