MMsINC Database Search


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MMsINC code: MMs03465281

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

OC1C2C(=C(CC)C3(CC3)C1=C)C(=O)C(CC2)(C)C

InChI:

InChI=1/C17H24O2/c1-5-12-13-11(6-7-16(3,4)15(13)19)14(18)10(2)17(12)8-9-17/h11,14,18H,2,5-9H2,1,3-4H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9054 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -3.13968	SlogP: 3.4092	Reactive groups: 1

Topological Properties
Globularity: 0.174813	Sterimol/B1: 2.29951	Sterimol/B2: 2.56371	Sterimol/B3: 4.81958
Sterimol/B4: 8.17736	Sterimol/L: 12.1903

Surface and Volume Properties
Accessible surface: 471.588	Positive charged surface: 305.972	Negative charged surface: 165.616	Volume: 275.625
Hydrophobic surface: 301.708	Hydrophilic surface: 169.88

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