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MMsINC code: MMs02440884

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC(=O)C1(C2CC=C3C(CCC(C3)(CC)C)C2(CCC1)C)C

InChI:

InChI=1/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16H,5-6,8-13H2,1-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5429 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -6.27209	SlogP: 5.4302	Reactive groups: 0

Topological Properties
Globularity: 0.146837	Sterimol/B1: 2.56448	Sterimol/B2: 3.82259	Sterimol/B3: 4.98786
Sterimol/B4: 5.15428	Sterimol/L: 14.1685

Surface and Volume Properties
Accessible surface: 511.776	Positive charged surface: 360.745	Negative charged surface: 151.032	Volume: 323.625
Hydrophobic surface: 360.133	Hydrophilic surface: 151.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02440885
NCID-ZINC05104557