MMsINC Database Search


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MMsINC code: MMs03176988

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1CC2(C(CC1O)C1C(C=C2)=C(C)C(=O)CC1)C

InChI:

InChI=1/C16H22O3/c1-9-10-5-6-16(2)8-15(19)14(18)7-12(16)11(10)3-4-13(9)17/h5-6,11-12,14-15,18-19H,3-4,7-8H2,1-2H3/t11-,12-,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3827 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -1.9067	SlogP: 1.9899	Reactive groups: 1

Topological Properties
Globularity: 0.342935	Sterimol/B1: 2.22697	Sterimol/B2: 3.86157	Sterimol/B3: 5.3647
Sterimol/B4: 6.47245	Sterimol/L: 12.0818

Surface and Volume Properties
Accessible surface: 452.372	Positive charged surface: 325.273	Negative charged surface: 127.099	Volume: 258
Hydrophobic surface: 315.171	Hydrophilic surface: 137.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.