MMsINC Database Search


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MMsINC code: MMs00811903

Type: Tautomer
Formula: C₂₀H₂₇NO₅

SMILES:

O(C)c1cc(ccc1OC)C1N(CCCCCC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C20H27NO5/c1-5-6-7-8-11-21-18(17(13(2)22)19(23)20(21)24)14-9-10-15(25-3)16(12-14)26-4/h9-10,12,17-18H,5-8,11H2,1-4H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1788 kcal/mol

Physical Properties
Molecular Weight: 361.438 g/mol	logS: -4.1758	SlogP: 3.0372	Reactive groups: 0

Topological Properties
Globularity: 0.228098	Sterimol/B1: 4.06927	Sterimol/B2: 5.18097	Sterimol/B3: 5.69548
Sterimol/B4: 6.79111	Sterimol/L: 15.3181

Surface and Volume Properties
Accessible surface: 621.165	Positive charged surface: 459.227	Negative charged surface: 161.938	Volume: 354.375
Hydrophobic surface: 475.119	Hydrophilic surface: 146.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00811902
CHEMBRIDGE-ZINC04936646