MMsINC Database Search


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MMsINC code: MMs02277663

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O1c2c(N=C(c3ccccc3)C1=O)cc(cc2)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H17NO5/c1-27-22(25)17-8-10-18(11-9-17)28-14-15-7-12-20-19(13-15)24-21(23(26)29-20)16-5-3-2-4-6-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.581 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -6.71517	SlogP: 4.3584	Reactive groups: 0

Topological Properties
Globularity: 0.0260662	Sterimol/B1: 2.50663	Sterimol/B2: 4.14911	Sterimol/B3: 4.98014
Sterimol/B4: 7.06091	Sterimol/L: 22.0244

Surface and Volume Properties
Accessible surface: 674.636	Positive charged surface: 396.187	Negative charged surface: 278.449	Volume: 360.75
Hydrophobic surface: 560.004	Hydrophilic surface: 114.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.