MMsINC Database Search


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MMsINC code: MMs03522291

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O(C)c1c2c(c3c(c1)c(c1c(cccc1)c3C)CO)cccc2

InChI:

InChI=1/C21H18O2/c1-13-14-7-3-4-8-15(14)19(12-22)18-11-20(23-2)16-9-5-6-10-17(16)21(13)18/h3-11,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.15 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -7.31384	SlogP: 5.22192	Reactive groups: 0

Topological Properties
Globularity: 0.04643	Sterimol/B1: 2.53452	Sterimol/B2: 2.55723	Sterimol/B3: 3.97359
Sterimol/B4: 8.3505	Sterimol/L: 13.8596

Surface and Volume Properties
Accessible surface: 523.6	Positive charged surface: 317.142	Negative charged surface: 177.795	Volume: 301.375
Hydrophobic surface: 461.579	Hydrophilic surface: 62.021

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.