MMsINC Database Search


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MMsINC code: MMs02625137

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC(=O)C(C)c1cc2CC(Cc2cc1)C(C)C

InChI:

InChI=1/C15H20O2/c1-9(2)13-7-12-5-4-11(6-14(12)8-13)10(3)15(16)17/h4-6,9-10,13H,7-8H2,1-3H3,(H,16,17)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2849 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.5242	SlogP: 3.24544	Reactive groups: 0

Topological Properties
Globularity: 0.0682625	Sterimol/B1: 3.41051	Sterimol/B2: 3.55727	Sterimol/B3: 3.8272
Sterimol/B4: 4.77037	Sterimol/L: 14.6486

Surface and Volume Properties
Accessible surface: 475.593	Positive charged surface: 320.984	Negative charged surface: 154.609	Volume: 246.625
Hydrophobic surface: 328.184	Hydrophilic surface: 147.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02625138
PUBCHEM-ZINC00000403