MMsINC Database Search


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MMsINC code: MMs02861820

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CCCCCC

InChI:

InChI=1/C14H20O3/c1-2-3-4-8-11-17-14(16)13(15)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2232 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.63871	SlogP: 2.939	Reactive groups: 0

Topological Properties
Globularity: 0.0610121	Sterimol/B1: 3.64147	Sterimol/B2: 3.69674	Sterimol/B3: 3.77611
Sterimol/B4: 5.45562	Sterimol/L: 15.6376

Surface and Volume Properties
Accessible surface: 514.36	Positive charged surface: 348.53	Negative charged surface: 165.83	Volume: 250.375
Hydrophobic surface: 416.147	Hydrophilic surface: 98.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.