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MMsINC code: MMs02440894

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC(=O)C1(C2CCC3=C(CCC(C3)C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-14,17H,5-12H2,1-4H3,(H,21,22)/t14-,17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.661 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -6.08727	SlogP: 5.4302	Reactive groups: 0

Topological Properties
Globularity: 0.1036	Sterimol/B1: 3.02392	Sterimol/B2: 3.55596	Sterimol/B3: 3.68611
Sterimol/B4: 5.65189	Sterimol/L: 14.6286

Surface and Volume Properties
Accessible surface: 524.933	Positive charged surface: 383.379	Negative charged surface: 141.555	Volume: 322.5
Hydrophobic surface: 384.247	Hydrophilic surface: 140.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02440895
NCID-ZINC05104563