MMsINC Database Search


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MMsINC code: MMs02309655

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OCC1c2c(ccc3c2cccc3)C(c2c1cccc2)CO

InChI:

InChI=1/C20H18O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-10,18-19,21-22H,11-12H2/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.858 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -4.56716	SlogP: 3.4016	Reactive groups: 0

Topological Properties
Globularity: 0.11281	Sterimol/B1: 2.49136	Sterimol/B2: 4.35229	Sterimol/B3: 4.76073
Sterimol/B4: 5.31491	Sterimol/L: 14.1044

Surface and Volume Properties
Accessible surface: 501.538	Positive charged surface: 314.074	Negative charged surface: 178.307	Volume: 286.75
Hydrophobic surface: 414.699	Hydrophilic surface: 86.839

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.