MMsINC Database Search


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MMsINC code: MMs03522761

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O1c2c(C3C(CC=C(C3)C)C1(C)C)c(O)cc(c2)C

InChI:

InChI=1/C17H22O2/c1-10-5-6-13-12(7-10)16-14(18)8-11(2)9-15(16)19-17(13,3)4/h5,8-9,12-13,18H,6-7H2,1-4H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4899 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -3.39876	SlogP: 4.31152	Reactive groups: 0

Topological Properties
Globularity: 0.0956479	Sterimol/B1: 3.03038	Sterimol/B2: 3.7041	Sterimol/B3: 4.53852
Sterimol/B4: 6.19152	Sterimol/L: 13.1153

Surface and Volume Properties
Accessible surface: 484.274	Positive charged surface: 324.51	Negative charged surface: 159.764	Volume: 266.375
Hydrophobic surface: 393.986	Hydrophilic surface: 90.288

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.