MMsINC Database Search


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MMsINC code: MMs02126089

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

Oc1cc2CC(C3=C(c2cc1)C(Cc1cc(O)ccc13)CC)CC

InChI:

InChI=1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8779 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -6.3737	SlogP: 5.17314	Reactive groups: 0

Topological Properties
Globularity: 0.120037	Sterimol/B1: 2.30039	Sterimol/B2: 2.5241	Sterimol/B3: 4.92384
Sterimol/B4: 9.13651	Sterimol/L: 15.2012

Surface and Volume Properties
Accessible surface: 550.12	Positive charged surface: 360.722	Negative charged surface: 189.398	Volume: 328.625
Hydrophobic surface: 403.424	Hydrophilic surface: 146.696

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.