MMsINC Database Search


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MMsINC code: MMs03523328

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC1C=Cc2c(cc(c3c2cc(c2c3cccc2)C)C)C1O

InChI:

InChI=1/C20H18O2/c1-11-9-16-14-7-8-18(21)20(22)17(14)10-12(2)19(16)15-6-4-3-5-13(11)15/h3-10,18,20-22H,1-2H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.445 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.28518	SlogP: 4.12644	Reactive groups: 0

Topological Properties
Globularity: 0.0535358	Sterimol/B1: 2.16455	Sterimol/B2: 3.27586	Sterimol/B3: 3.58461
Sterimol/B4: 8.70399	Sterimol/L: 14.2629

Surface and Volume Properties
Accessible surface: 510.033	Positive charged surface: 302.542	Negative charged surface: 189.383	Volume: 288.875
Hydrophobic surface: 406.038	Hydrophilic surface: 103.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.