MMsINC Database Search


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MMsINC code: MMs02491695

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(C(=O)c1ccccc1O)C1C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C17H22O3/c1-16(2)11-8-9-17(3,10-11)15(16)20-14(19)12-6-4-5-7-13(12)18/h4-7,11,15,18H,8-10H2,1-3H3/t11-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.281 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.58084	SlogP: 3.7638	Reactive groups: 0

Topological Properties
Globularity: 0.188709	Sterimol/B1: 2.33374	Sterimol/B2: 3.37274	Sterimol/B3: 5.43705
Sterimol/B4: 5.9927	Sterimol/L: 13.4432

Surface and Volume Properties
Accessible surface: 492.088	Positive charged surface: 318.574	Negative charged surface: 173.514	Volume: 278.5
Hydrophobic surface: 385.234	Hydrophilic surface: 106.854

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.