MMsINC Database Search


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MMsINC code: MMs01492885

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C21H17NO5/c23-17-10-11-18(19(24)12-17)21(26)27-13-20(25)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,23-24H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.397 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.46552	SlogP: 3.5603	Reactive groups: 0

Topological Properties
Globularity: 0.0123919	Sterimol/B1: 2.61975	Sterimol/B2: 2.82045	Sterimol/B3: 3.21552
Sterimol/B4: 6.03186	Sterimol/L: 20.85

Surface and Volume Properties
Accessible surface: 639.217	Positive charged surface: 354.535	Negative charged surface: 274.424	Volume: 335.875
Hydrophobic surface: 465.996	Hydrophilic surface: 173.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.