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MMsINC code: MMs02471679

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(=O)CC(C)c1c2c(cc3CCCCc3c2)ccc1

InChI:

InChI=1/C18H20O2/c1-12(9-18(19)20)16-8-4-7-15-10-13-5-2-3-6-14(13)11-17(15)16/h4,7-8,10-12H,2-3,5-6,9H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7266 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.56701	SlogP: 4.29674	Reactive groups: 0

Topological Properties
Globularity: 0.0772423	Sterimol/B1: 2.27226	Sterimol/B2: 3.99749	Sterimol/B3: 4.99865
Sterimol/B4: 5.99879	Sterimol/L: 14.1884

Surface and Volume Properties
Accessible surface: 503.483	Positive charged surface: 322.156	Negative charged surface: 171.465	Volume: 274.75
Hydrophobic surface: 391.521	Hydrophilic surface: 111.962

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

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

MMs02471680
NCID-ZINC05540566