MMsINC Database Search


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MMsINC code: MMs02239498

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(C(CC)c3ccc(OC)cc3)c(OCCO)cc2OC1

InChI:

InChI=1/C19H22O5/c1-3-15(13-4-6-14(21-2)7-5-13)16-10-18-19(24-12-23-18)11-17(16)22-9-8-20/h4-7,10-11,15,20H,3,8-9,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.112 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.07157	SlogP: 3.3369	Reactive groups: 0

Topological Properties
Globularity: 0.259199	Sterimol/B1: 2.5561	Sterimol/B2: 4.8536	Sterimol/B3: 7.00517
Sterimol/B4: 7.71814	Sterimol/L: 14.6702

Surface and Volume Properties
Accessible surface: 589.572	Positive charged surface: 438.726	Negative charged surface: 150.846	Volume: 317.5
Hydrophobic surface: 453.881	Hydrophilic surface: 135.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.