MMsINC Database Search


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MMsINC code: MMs02177355

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

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

InChI:

InChI=1/C20H30O2/c1-18-9-7-14-15-4-5-17(22)19(15,2)10-8-16(14)20(18,3)11-6-13(21)12-18/h14-16H,4-12H2,1-3H3/t14-,15+,16+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.298 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.95602	SlogP: 4.5574	Reactive groups: 0

Topological Properties
Globularity: 0.257397	Sterimol/B1: 2.71887	Sterimol/B2: 4.14383	Sterimol/B3: 4.50014
Sterimol/B4: 5.59292	Sterimol/L: 11.8095

Surface and Volume Properties
Accessible surface: 476.642	Positive charged surface: 318.91	Negative charged surface: 157.732	Volume: 310.875
Hydrophobic surface: 359.556	Hydrophilic surface: 117.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.