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MMsINC code: MMs00517967

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1CCN(CC1)C(c1c2c(ccc1O)cccc2)c1ccc(OC)cc1OC

InChI:

InChI=1/C23H25NO4/c1-26-17-8-9-19(21(15-17)27-2)23(24-11-13-28-14-12-24)22-18-6-4-3-5-16(18)7-10-20(22)25/h3-10,15,23,25H,11-14H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.856 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.9324	SlogP: 4.0797	Reactive groups: 0

Topological Properties
Globularity: 0.308887	Sterimol/B1: 3.96063	Sterimol/B2: 4.01407	Sterimol/B3: 5.37582
Sterimol/B4: 7.90463	Sterimol/L: 14.6936

Surface and Volume Properties
Accessible surface: 598.507	Positive charged surface: 449.852	Negative charged surface: 142.336	Volume: 368.5
Hydrophobic surface: 556.103	Hydrophilic surface: 42.404

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

MMs00517968
CHEMBLOCK-ZINC01240287