MMsINC Database Search


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MMsINC code: MMs02299108

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C)c1cc2CC=3C4=CCC(O)C4(CCC=3c2cc1)C

InChI:

InChI=1/C18H20O2/c1-18-8-7-14-13-4-3-12(20-2)9-11(13)10-15(14)16(18)5-6-17(18)19/h3-5,9,17,19H,6-8,10H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7629 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.279	SlogP: 3.49597	Reactive groups: 0

Topological Properties
Globularity: 0.0493061	Sterimol/B1: 2.05715	Sterimol/B2: 3.03272	Sterimol/B3: 4.79695
Sterimol/B4: 5.30414	Sterimol/L: 16.3349

Surface and Volume Properties
Accessible surface: 502.017	Positive charged surface: 369.955	Negative charged surface: 132.063	Volume: 273.75
Hydrophobic surface: 415.889	Hydrophilic surface: 86.128

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

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.