MMsINC Database Search


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MMsINC code: MMs00372091

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O1CCC(CC1)(CNC(=O)Cc1ccc(OC)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H29NO5/c1-26-19-7-4-17(5-8-19)14-22(25)24-16-23(10-12-29-13-11-23)18-6-9-20(27-2)21(15-18)28-3/h4-9,15H,10-14,16H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.912 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -4.01713	SlogP: 3.11947	Reactive groups: 0

Topological Properties
Globularity: 0.158941	Sterimol/B1: 4.45854	Sterimol/B2: 4.93562	Sterimol/B3: 5.41503
Sterimol/B4: 7.36377	Sterimol/L: 17.2907

Surface and Volume Properties
Accessible surface: 697.444	Positive charged surface: 548.15	Negative charged surface: 149.293	Volume: 390.25
Hydrophobic surface: 630.674	Hydrophilic surface: 66.77

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.