MMsINC Database Search


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MMsINC code: MMs03034673

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC1(CCc2c1cc(cc2C(C)C)C(=O)C)C

InChI:

InChI=1/C15H20O2/c1-9(2)13-7-11(10(3)16)8-14-12(13)5-6-15(14,4)17/h7-9,17H,5-6H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4505 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -3.68538	SlogP: 3.47777	Reactive groups: 0

Topological Properties
Globularity: 0.133398	Sterimol/B1: 2.33837	Sterimol/B2: 2.48393	Sterimol/B3: 4.90365
Sterimol/B4: 7.83304	Sterimol/L: 11.0889

Surface and Volume Properties
Accessible surface: 467.274	Positive charged surface: 302.413	Negative charged surface: 164.861	Volume: 246.375
Hydrophobic surface: 328.081	Hydrophilic surface: 139.193

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

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.