MMsINC Database Search


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MMsINC code: MMs02396908

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c(OC)c-2c(cc1OC)CCC(NC(=O)C)c1cc(OC)ccc1-2

InChI:

InChI=1/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17H,6,9H2,1-5H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.917 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.55191	SlogP: 3.60687	Reactive groups: 0

Topological Properties
Globularity: 0.215203	Sterimol/B1: 2.54361	Sterimol/B2: 2.55359	Sterimol/B3: 6.46893
Sterimol/B4: 8.27294	Sterimol/L: 15.2929

Surface and Volume Properties
Accessible surface: 624.762	Positive charged surface: 504.096	Negative charged surface: 119.255	Volume: 363.25
Hydrophobic surface: 562.08	Hydrophilic surface: 62.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.