MMsINC Database Search


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MMsINC code: MMs03090666

Type: Neutral
Formula: C₂₀H₃₀O₃

SMILES:

OC1CC2C=3C(CCC2(C)C(=O)C=C1CO)(CCC=3C(C)C)C

InChI:

InChI=1/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.946 kcal/mol

Physical Properties
Molecular Weight: 318.457 g/mol	logS: -4.28422	SlogP: 3.4078	Reactive groups: 1

Topological Properties
Globularity: 0.291648	Sterimol/B1: 2.56454	Sterimol/B2: 2.71495	Sterimol/B3: 5.97277
Sterimol/B4: 7.68334	Sterimol/L: 13.0212

Surface and Volume Properties
Accessible surface: 523.257	Positive charged surface: 378.389	Negative charged surface: 144.868	Volume: 327.375
Hydrophobic surface: 346.216	Hydrophilic surface: 177.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.