MMsINC Database Search


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MMsINC code: MMs00646180

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(=O)c1cccnc1)cc2

InChI:

InChI=1/C23H17NO5/c1-14-8-15(2)10-18(9-14)28-21-13-27-20-11-17(5-6-19(20)22(21)25)29-23(26)16-4-3-7-24-12-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.418 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -6.10429	SlogP: 4.41314	Reactive groups: 1

Topological Properties
Globularity: 0.050027	Sterimol/B1: 2.11596	Sterimol/B2: 4.0355	Sterimol/B3: 5.46876
Sterimol/B4: 5.77121	Sterimol/L: 20.794

Surface and Volume Properties
Accessible surface: 661.446	Positive charged surface: 393.06	Negative charged surface: 268.386	Volume: 359.375
Hydrophobic surface: 573.161	Hydrophilic surface: 88.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.