MMsINC Database Search


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MMsINC code: MMs03466606

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c2-c3c(cc(OC)c(OC)c3)C(O)C3N(CCc(cc1OC)c23)C

InChI:

InChI=1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.562 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.98796	SlogP: 3.15497	Reactive groups: 0

Topological Properties
Globularity: 0.0652372	Sterimol/B1: 2.24859	Sterimol/B2: 3.27059	Sterimol/B3: 3.50736
Sterimol/B4: 10.2418	Sterimol/L: 14.6623

Surface and Volume Properties
Accessible surface: 595.623	Positive charged surface: 514.54	Negative charged surface: 74.9646	Volume: 353.5
Hydrophobic surface: 543.523	Hydrophilic surface: 52.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs03466607
PUBCHEM-ZINC05966819