MMsINC Database Search


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MMsINC code: MMs02862591

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC1CCC2c3c(CCC12C)c1c(cc(O)cc1)cc3

InChI:

InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3327 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.13743	SlogP: 3.73617	Reactive groups: 0

Topological Properties
Globularity: 0.0740578	Sterimol/B1: 2.02363	Sterimol/B2: 3.53401	Sterimol/B3: 4.78377
Sterimol/B4: 5.30168	Sterimol/L: 14.4275

Surface and Volume Properties
Accessible surface: 470.002	Positive charged surface: 311.761	Negative charged surface: 149.596	Volume: 269
Hydrophobic surface: 364.335	Hydrophilic surface: 105.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.