MMsINC Database Search


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MMsINC code: MMs02188336

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C

InChI:

InChI=1/C20H28O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16H,4-11H2,1-3H3/t13-,15-,16-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.944 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -4.37521	SlogP: 4.4775	Reactive groups: 1

Topological Properties
Globularity: 0.137004	Sterimol/B1: 2.12219	Sterimol/B2: 3.28504	Sterimol/B3: 3.85718
Sterimol/B4: 6.39185	Sterimol/L: 13.7656

Surface and Volume Properties
Accessible surface: 496.372	Positive charged surface: 330.404	Negative charged surface: 165.969	Volume: 307.75
Hydrophobic surface: 389.814	Hydrophilic surface: 106.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.