MMsINC Database Search


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MMsINC code: MMs02369724

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H23NO4/c1-20-15-7-5-13(11-17(15)22-3)9-10-19-14-6-8-16(21-2)18(12-14)23-4/h5-8,11-12,19H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.12 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.21223	SlogP: 3.37557	Reactive groups: 0

Topological Properties
Globularity: 0.103849	Sterimol/B1: 2.63951	Sterimol/B2: 3.5773	Sterimol/B3: 5.89715
Sterimol/B4: 6.93228	Sterimol/L: 17.7273

Surface and Volume Properties
Accessible surface: 617.895	Positive charged surface: 502.064	Negative charged surface: 115.831	Volume: 319.25
Hydrophobic surface: 563.731	Hydrophilic surface: 54.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.