MMsINC Database Search


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MMsINC code: MMs00745827

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O(CCOCCOc1cc(OCC)ccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H24O4/c1-3-21-18-8-5-9-19(15-18)23-13-11-20-10-12-22-17-7-4-6-16(2)14-17/h4-9,14-15H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1283 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -4.27413	SlogP: 3.86812	Reactive groups: 0

Topological Properties
Globularity: 0.0942295	Sterimol/B1: 2.24684	Sterimol/B2: 2.73987	Sterimol/B3: 5.87208
Sterimol/B4: 8.22017	Sterimol/L: 18.438

Surface and Volume Properties
Accessible surface: 661.661	Positive charged surface: 460.92	Negative charged surface: 200.74	Volume: 325.5
Hydrophobic surface: 617.154	Hydrophilic surface: 44.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.