MMsINC Database Search


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MMsINC code: MMs00591634

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CC(=O)Nc1cc(OC)ccc1OC)c1ccccc1OCC

InChI:

InChI=1/C18H21NO5/c1-4-23-16-7-5-6-8-17(16)24-12-18(20)19-14-11-13(21-2)9-10-15(14)22-3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.683 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.91004	SlogP: 3.12	Reactive groups: 0

Topological Properties
Globularity: 0.0265372	Sterimol/B1: 2.57036	Sterimol/B2: 2.64856	Sterimol/B3: 3.67688
Sterimol/B4: 9.07471	Sterimol/L: 15.9574

Surface and Volume Properties
Accessible surface: 631.253	Positive charged surface: 459.679	Negative charged surface: 171.574	Volume: 321.375
Hydrophobic surface: 534.832	Hydrophilic surface: 96.421

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