MMsINC Database Search


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MMsINC code: MMs03522268

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

O(C)C1c2c(-c3c(C1O)c(c1c(cccc1)c3C)C)cccc2

InChI:

InChI=1/C21H20O2/c1-12-14-8-4-5-9-15(14)13(2)19-18(12)16-10-6-7-11-17(16)21(23-3)20(19)22/h4-11,20-22H,1-3H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.636 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -6.67304	SlogP: 5.04914	Reactive groups: 0

Topological Properties
Globularity: 0.154069	Sterimol/B1: 2.35026	Sterimol/B2: 4.25267	Sterimol/B3: 4.48024
Sterimol/B4: 7.61972	Sterimol/L: 14.0105

Surface and Volume Properties
Accessible surface: 527.732	Positive charged surface: 331.563	Negative charged surface: 182.638	Volume: 307
Hydrophobic surface: 482.344	Hydrophilic surface: 45.388

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.