MMsINC Database Search


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MMsINC code: MMs02854722

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(CC)c1cc(O)c(cc1)C(=O)CCCCCC

InChI:

InChI=1/C15H22O3/c1-3-5-6-7-8-14(16)13-10-9-12(18-4-2)11-15(13)17/h9-11,17H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.22 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.97544	SlogP: 3.944	Reactive groups: 0

Topological Properties
Globularity: 0.0146295	Sterimol/B1: 2.42297	Sterimol/B2: 2.46368	Sterimol/B3: 3.2441
Sterimol/B4: 5.6583	Sterimol/L: 18.8311

Surface and Volume Properties
Accessible surface: 542.281	Positive charged surface: 395.993	Negative charged surface: 146.288	Volume: 265.75
Hydrophobic surface: 420.117	Hydrophilic surface: 122.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.