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PUBCHEM-ZINC06272783

MMsINC code: MMs03651667

Type: Ionized
Formula: C₂₀H₃₁O₂-

SMILES:

O=C([O-])CC(C\C=C\C(\C=C\C=1C(CCCC=1C)(C)C)C)C

InChI:

InChI=1/C20H32O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8,11-12,15-16H,7,9-10,13-14H2,1-5H3,(H,21,22)/p-1/b8-6+,12-11+/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2091 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 303.466 g/mol	logS: -7.06341	SlogP: 4.4277	Reactive groups: 0

Topological Properties
Globularity: 0.0590585	Sterimol/B1: 2.6219	Sterimol/B2: 3.47074	Sterimol/B3: 3.9317
Sterimol/B4: 7.15278	Sterimol/L: 18.1213

Surface and Volume Properties
Accessible surface: 617.978	Positive charged surface: 431.513	Negative charged surface: 186.464	Volume: 345.625
Hydrophobic surface: 456.313	Hydrophilic surface: 161.665

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

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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Parent related molecule:

MMs03651666
PUBCHEM-ZINC06272783