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MMsINC code: MMs03379527

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

OC(=O)c1cc2c(cc(cc2)\C=C\C=2C(CCCC=2C)(C)C)cc1

InChI:

InChI=1/C22H24O2/c1-15-5-4-12-22(2,3)20(15)11-7-16-6-8-18-14-19(21(23)24)10-9-17(18)13-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4571 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -7.78471	SlogP: 6.0778	Reactive groups: 0

Topological Properties
Globularity: 0.05956	Sterimol/B1: 2.21495	Sterimol/B2: 2.22481	Sterimol/B3: 5.27322
Sterimol/B4: 6.56613	Sterimol/L: 18.5294

Surface and Volume Properties
Accessible surface: 580.487	Positive charged surface: 356.89	Negative charged surface: 213.042	Volume: 334.375
Hydrophobic surface: 447.92	Hydrophilic surface: 132.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03379528
PUBCHEM-ZINC05766319