MMsINC Database Search


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MMsINC code: MMs00600703

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O1C(C2CC(CC=C2C)C1(C)C)c1ccccc1O

InChI:

InChI=1/C17H22O2/c1-11-8-9-12-10-14(11)16(19-17(12,2)3)13-6-4-5-7-15(13)18/h4-8,12,14,16,18H,9-10H2,1-3H3/t12-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.583 kcal/mol

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

Topological Properties
Globularity: 0.281718	Sterimol/B1: 2.40722	Sterimol/B2: 3.40512	Sterimol/B3: 4.80993
Sterimol/B4: 7.24064	Sterimol/L: 12.1185

Surface and Volume Properties
Accessible surface: 449.156	Positive charged surface: 304.905	Negative charged surface: 144.251	Volume: 259.75
Hydrophobic surface: 370.394	Hydrophilic surface: 78.762

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.