MMsINC Database Search


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MMsINC code: MMs00540950

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O1c2c(ccc(OCCCC)c2)C(C)=C(CC(C)C)C1=O

InChI:

InChI=1/C18H24O3/c1-5-6-9-20-14-7-8-15-13(4)16(10-12(2)3)18(19)21-17(15)11-14/h7-8,11-12H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.694 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -5.75859	SlogP: 4.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0266956	Sterimol/B1: 3.07917	Sterimol/B2: 3.32881	Sterimol/B3: 3.99384
Sterimol/B4: 4.40721	Sterimol/L: 18.9187

Surface and Volume Properties
Accessible surface: 563.315	Positive charged surface: 374.36	Negative charged surface: 188.955	Volume: 301.5
Hydrophobic surface: 453.226	Hydrophilic surface: 110.089

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.