MMsINC Database Search


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MMsINC code: MMs03091032

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1c2c(cc(c1)C)C(CCC2C)C(C)C

InChI:

InChI=1/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5775 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.12052	SlogP: 4.33752	Reactive groups: 0

Topological Properties
Globularity: 0.161188	Sterimol/B1: 2.10545	Sterimol/B2: 2.78306	Sterimol/B3: 3.8473
Sterimol/B4: 8.9434	Sterimol/L: 11.0663

Surface and Volume Properties
Accessible surface: 439.791	Positive charged surface: 313.921	Negative charged surface: 125.87	Volume: 239.625
Hydrophobic surface: 350.125	Hydrophilic surface: 89.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.