MMsINC Database Search


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MMsINC code: MMs02326496

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O(CCC(C)C)c1ccc(cc1)\C=C\C(OCCC)=O

InChI:

InChI=1/C17H24O3/c1-4-12-20-17(18)10-7-15-5-8-16(9-6-15)19-13-11-14(2)3/h5-10,14H,4,11-13H2,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8059 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.41121	SlogP: 4.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0139308	Sterimol/B1: 2.77249	Sterimol/B2: 2.9513	Sterimol/B3: 3.35
Sterimol/B4: 6.76964	Sterimol/L: 20.2611

Surface and Volume Properties
Accessible surface: 599.808	Positive charged surface: 399.231	Negative charged surface: 200.578	Volume: 296.875
Hydrophobic surface: 487.948	Hydrophilic surface: 111.86

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.