MMsINC Database Search


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MMsINC code: MMs01956740

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1C2=C(C(N(CC)C2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H21NO6/c1-5-23-18(12-10-15(26-2)20(28-4)16(11-12)27-3)17-19(24)13-8-6-7-9-14(13)29-21(17)22(23)25/h6-11,18H,5H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.781 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.25185	SlogP: 3.2405	Reactive groups: 1

Topological Properties
Globularity: 0.298372	Sterimol/B1: 2.31692	Sterimol/B2: 4.0366	Sterimol/B3: 5.96215
Sterimol/B4: 8.62207	Sterimol/L: 14.5477

Surface and Volume Properties
Accessible surface: 628.168	Positive charged surface: 459.584	Negative charged surface: 168.584	Volume: 362.75
Hydrophobic surface: 526.728	Hydrophilic surface: 101.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.