MMsINC Database Search


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MMsINC code: MMs02516230

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1CC(Cc2cc(OC)c(OC)cc2)C(Cc2ccc(OC)cc2)C1=O

InChI:

InChI=1/C21H24O5/c1-23-17-7-4-14(5-8-17)11-18-16(13-26-21(18)22)10-15-6-9-19(24-2)20(12-15)25-3/h4-9,12,16,18H,10-11,13H2,1-3H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.654 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -3.79024	SlogP: 3.28674	Reactive groups: 0

Topological Properties
Globularity: 0.0364593	Sterimol/B1: 3.29524	Sterimol/B2: 3.32215	Sterimol/B3: 4.5001
Sterimol/B4: 4.99477	Sterimol/L: 20.2693

Surface and Volume Properties
Accessible surface: 636.436	Positive charged surface: 468.013	Negative charged surface: 168.423	Volume: 348.625
Hydrophobic surface: 559.085	Hydrophilic surface: 77.351

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.