MMsINC Database Search


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MMsINC code: MMs02179031

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(C(=O)c1ccccc1)CCC(CCCC(C)=C)C

InChI:

InChI=1/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9603 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.36471	SlogP: 4.616	Reactive groups: 0

Topological Properties
Globularity: 0.0358036	Sterimol/B1: 2.21855	Sterimol/B2: 2.48161	Sterimol/B3: 4.60461
Sterimol/B4: 5.69089	Sterimol/L: 19.2523

Surface and Volume Properties
Accessible surface: 572.867	Positive charged surface: 368.911	Negative charged surface: 203.956	Volume: 292.375
Hydrophobic surface: 479.714	Hydrophilic surface: 93.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.