MMsINC Database Search


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MMsINC code: MMs01178932

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)CCc1cc2OCOc2cc1)CC(C)C

InChI:

InChI=1/C23H27NO5/c1-16(2)13-24(14-18-4-7-19-21(12-18)27-10-9-26-19)23(25)8-5-17-3-6-20-22(11-17)29-15-28-20/h3-4,6-7,11-12,16H,5,8-10,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3721 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -4.07176	SlogP: 4.07027	Reactive groups: 0

Topological Properties
Globularity: 0.113434	Sterimol/B1: 2.98858	Sterimol/B2: 4.06772	Sterimol/B3: 4.19605
Sterimol/B4: 8.5913	Sterimol/L: 17.7623

Surface and Volume Properties
Accessible surface: 675.461	Positive charged surface: 480.752	Negative charged surface: 194.709	Volume: 386
Hydrophobic surface: 541.768	Hydrophilic surface: 133.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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.