MMsINC Database Search


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MMsINC code: MMs00998453

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1C(Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1)=O

InChI:

InChI=1/C23H19NO5/c1-3-27-23(26)21-15(2)24(16-8-5-4-6-9-16)19-12-11-17(14-18(19)21)29-22(25)20-10-7-13-28-20/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.978 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.28061	SlogP: 4.92782	Reactive groups: 0

Topological Properties
Globularity: 0.0628956	Sterimol/B1: 2.29642	Sterimol/B2: 2.47591	Sterimol/B3: 4.62664
Sterimol/B4: 11.3818	Sterimol/L: 18.0193

Surface and Volume Properties
Accessible surface: 687.233	Positive charged surface: 372.179	Negative charged surface: 308.803	Volume: 369.375
Hydrophobic surface: 576.446	Hydrophilic surface: 110.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.