MMsINC Database Search


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MMsINC code: MMs02492549

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

O=C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C)C)C

InChI:

InChI=1/C20H32O/c1-17(2)8-5-9-19(4)14(17)7-11-20-12-16(21)18(3,13-20)10-6-15(19)20/h14-15H,5-13H2,1-4H3/t14-,15+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.07 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -7.03339	SlogP: 5.3784	Reactive groups: 0

Topological Properties
Globularity: 0.174424	Sterimol/B1: 2.7252	Sterimol/B2: 3.83735	Sterimol/B3: 4.82106
Sterimol/B4: 5.12052	Sterimol/L: 13.3962

Surface and Volume Properties
Accessible surface: 482.665	Positive charged surface: 343.511	Negative charged surface: 139.154	Volume: 311
Hydrophobic surface: 385.868	Hydrophilic surface: 96.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.