MMsINC Database Search


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MMsINC code: MMs00446250

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O1C(C2CC(CC=C2C)C1(C)C)c1ccc(O)cc1

InChI:

InChI=1/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.569 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -2.84395	SlogP: 4.3101	Reactive groups: 0

Topological Properties
Globularity: 0.203929	Sterimol/B1: 2.40449	Sterimol/B2: 2.79371	Sterimol/B3: 4.72912
Sterimol/B4: 7.361	Sterimol/L: 12.8251

Surface and Volume Properties
Accessible surface: 453.808	Positive charged surface: 308.169	Negative charged surface: 145.639	Volume: 261.625
Hydrophobic surface: 358.484	Hydrophilic surface: 95.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.