MMsINC Database Search


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MMsINC code: MMs03524307

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1c2c3CCc4c3c(ccc4C)cc2-c2c(cccc2)C1O

InChI:

InChI=1/C21H18O2/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20(22)21(23)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-23H,8-9H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.079 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.69974	SlogP: 4.18516	Reactive groups: 0

Topological Properties
Globularity: 0.0465268	Sterimol/B1: 3.58336	Sterimol/B2: 3.67429	Sterimol/B3: 4.54372
Sterimol/B4: 4.77522	Sterimol/L: 15.2465

Surface and Volume Properties
Accessible surface: 519.852	Positive charged surface: 308.268	Negative charged surface: 193.484	Volume: 296
Hydrophobic surface: 433.603	Hydrophilic surface: 86.249

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.