MMsINC Database Search


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MMsINC code: MMs03274085

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1C(CC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)(C)C

InChI:

InChI=1/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.819 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.35239	SlogP: 4.1252	Reactive groups: 1

Topological Properties
Globularity: 0.167949	Sterimol/B1: 2.04578	Sterimol/B2: 4.42688	Sterimol/B3: 4.56808
Sterimol/B4: 6.20916	Sterimol/L: 14.4583

Surface and Volume Properties
Accessible surface: 502.782	Positive charged surface: 359.36	Negative charged surface: 143.421	Volume: 313.5
Hydrophobic surface: 379.161	Hydrophilic surface: 123.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.