MMsINC Database Search


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MMsINC code: MMs00647908

Type: Neutral
Formula: C₂₃H₂₉NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C23H29NO6/c1-6-27-19-13-17(14-20(28-7-2)21(19)29-8-3)22(25)24-18-11-9-16(10-12-18)23(26)30-15(4)5/h9-15H,6-8H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.15 kcal/mol

Physical Properties
Molecular Weight: 415.486 g/mol	logS: -5.52379	SlogP: 4.7002	Reactive groups: 0

Topological Properties
Globularity: 0.018945	Sterimol/B1: 2.49117	Sterimol/B2: 2.81312	Sterimol/B3: 3.59449
Sterimol/B4: 11.7103	Sterimol/L: 21.7697

Surface and Volume Properties
Accessible surface: 774.378	Positive charged surface: 531.488	Negative charged surface: 242.89	Volume: 411.875
Hydrophobic surface: 586.49	Hydrophilic surface: 187.888

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.