MMsINC Database Search


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MMsINC code: MMs02845593

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

Oc1c(cc(cc1\C=C\C(C)C)C=O)\C=C\C(C)C

InChI:

InChI=1/C17H22O2/c1-12(2)5-7-15-9-14(11-18)10-16(17(15)19)8-6-13(3)4/h5-13,19H,1-4H3/b7-5+,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.019 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -5.3172	SlogP: 4.5431	Reactive groups: 1

Topological Properties
Globularity: 0.0503254	Sterimol/B1: 2.38356	Sterimol/B2: 3.42483	Sterimol/B3: 4.86317
Sterimol/B4: 6.31596	Sterimol/L: 16.3574

Surface and Volume Properties
Accessible surface: 558.361	Positive charged surface: 376.412	Negative charged surface: 181.949	Volume: 284.5
Hydrophobic surface: 369.864	Hydrophilic surface: 188.497

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.