MMsINC Database Search


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MMsINC code: MMs02485854

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O1CC1(COc1ccccc1OCC1(OC1)C)C

InChI:

InChI=1/C14H18O4/c1-13(9-17-13)7-15-11-5-3-4-6-12(11)16-8-14(2)10-18-14/h3-6H,7-10H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7551 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.72302	SlogP: 2.022	Reactive groups: 1

Topological Properties
Globularity: 0.0379422	Sterimol/B1: 2.46673	Sterimol/B2: 2.53881	Sterimol/B3: 3.65765
Sterimol/B4: 8.40336	Sterimol/L: 13.978

Surface and Volume Properties
Accessible surface: 494.418	Positive charged surface: 289.084	Negative charged surface: 205.334	Volume: 251.25
Hydrophobic surface: 440.739	Hydrophilic surface: 53.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.