MMsINC Database Search


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MMsINC code: MMs01569797

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2cc(OC)ccc2)c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C23H21NO6/c1-28-17-10-6-9-16(13-17)24-22(26)21(15-7-4-3-5-8-15)30-23(27)19-14-18(29-2)11-12-20(19)25/h3-14,21,25H,1-2H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.22 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -5.26975	SlogP: 4.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0940635	Sterimol/B1: 3.53158	Sterimol/B2: 3.64762	Sterimol/B3: 5.57187
Sterimol/B4: 8.83706	Sterimol/L: 18.8446

Surface and Volume Properties
Accessible surface: 702.972	Positive charged surface: 454.711	Negative charged surface: 248.261	Volume: 381.875
Hydrophobic surface: 584.402	Hydrophilic surface: 118.57

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

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Ions/Tautomers related molecules: no related molecules available.