MMsINC Database Search


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MMsINC code: MMs02294713

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O(C(=O)c1ccccc1)CC(CCCCC)CCC

InChI:

InChI=1/C17H26O2/c1-3-5-7-11-15(10-4-2)14-19-17(18)16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9195 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -5.58868	SlogP: 4.84	Reactive groups: 0

Topological Properties
Globularity: 0.0498466	Sterimol/B1: 2.39724	Sterimol/B2: 2.98439	Sterimol/B3: 3.4828
Sterimol/B4: 9.01388	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 585.937	Positive charged surface: 405.897	Negative charged surface: 180.04	Volume: 295
Hydrophobic surface: 503.951	Hydrophilic surface: 81.986

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.