MMsINC Database Search


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MMsINC code: MMs02177488

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O(C)c1ccccc1C(C(O)c1ccccc1OC)CCCO

InChI:

InChI=1/C19H24O4/c1-22-17-11-5-3-8-14(17)15(10-7-13-20)19(21)16-9-4-6-12-18(16)23-2/h3-6,8-9,11-12,15,19-21H,7,10,13H2,1-2H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.717 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -3.16159	SlogP: 3.389	Reactive groups: 0

Topological Properties
Globularity: 0.256297	Sterimol/B1: 2.59126	Sterimol/B2: 3.49029	Sterimol/B3: 6.58982
Sterimol/B4: 7.67423	Sterimol/L: 13.4816

Surface and Volume Properties
Accessible surface: 568.257	Positive charged surface: 407.203	Negative charged surface: 161.055	Volume: 319.5
Hydrophobic surface: 482.174	Hydrophilic surface: 86.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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.