MMsINC Database Search


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MMsINC code: MMs00760831

Type: Neutral
Formula: C₂₃H₃₁NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H31NO6/c1-6-28-20-14-17(15-21(29-7-2)22(20)30-8-3)23(25)24-12-11-16-9-10-18(26-4)19(13-16)27-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.004 kcal/mol

Physical Properties
Molecular Weight: 417.502 g/mol	logS: -4.59391	SlogP: 3.87237	Reactive groups: 0

Topological Properties
Globularity: 0.0642679	Sterimol/B1: 2.52084	Sterimol/B2: 3.74739	Sterimol/B3: 5.85276
Sterimol/B4: 11.462	Sterimol/L: 21.3631

Surface and Volume Properties
Accessible surface: 793.645	Positive charged surface: 603.326	Negative charged surface: 190.32	Volume: 417.75
Hydrophobic surface: 651.123	Hydrophilic surface: 142.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.