MMsINC Database Search


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MMsINC code: MMs00704602

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(ccc(OCCCC)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C16H20O3/c1-5-6-9-18-14-8-7-13-10(2)11(3)16(17)19-15(13)12(14)4/h7-8H,5-6,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3152 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.3734	SlogP: 3.88632	Reactive groups: 0

Topological Properties
Globularity: 0.0166203	Sterimol/B1: 2.50612	Sterimol/B2: 2.51623	Sterimol/B3: 3.98294
Sterimol/B4: 5.1629	Sterimol/L: 16.8467

Surface and Volume Properties
Accessible surface: 521.489	Positive charged surface: 351.965	Negative charged surface: 169.524	Volume: 268.75
Hydrophobic surface: 445.509	Hydrophilic surface: 75.98

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

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.