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MMsINC code: MMs00811905

Type: Tautomer
Formula: C₂₀H₂₇NO₅

SMILES:

O(C)c1cc(ccc1OC)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(/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/h9-10,12,18,22H,5-8,11H2,1-4H3/b17-13-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4774 kcal/mol

Physical Properties
Molecular Weight: 361.438 g/mol	logS: -4.27746	SlogP: 3.664	Reactive groups: 1

Topological Properties
Globularity: 0.198838	Sterimol/B1: 4.04304	Sterimol/B2: 5.50425	Sterimol/B3: 6.11234
Sterimol/B4: 7.08011	Sterimol/L: 15.9681

Surface and Volume Properties
Accessible surface: 624.853	Positive charged surface: 453.869	Negative charged surface: 170.984	Volume: 356.625
Hydrophobic surface: 460.339	Hydrophilic surface: 164.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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