MMsINC Database Search


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MMsINC code: MMs02245146

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O(C(=O)C1C(C)(C)C1C=C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H22O2/c1-13(2)11-17-18(20(17,3)4)19(21)22-16-10-9-14-7-5-6-8-15(14)12-16/h5-12,17-18H,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3469 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.28686	SlogP: 4.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0760912	Sterimol/B1: 2.57197	Sterimol/B2: 3.72324	Sterimol/B3: 5.03218
Sterimol/B4: 6.41868	Sterimol/L: 15.767

Surface and Volume Properties
Accessible surface: 566.444	Positive charged surface: 325.431	Negative charged surface: 230.656	Volume: 313.75
Hydrophobic surface: 535.759	Hydrophilic surface: 30.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.