MMsINC Database Search


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MMsINC code: MMs01547714

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C23H17NO5/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-29-23(27)17-10-12-18(13-11-17)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9858 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -5.63458	SlogP: 3.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0526139	Sterimol/B1: 3.52731	Sterimol/B2: 4.17908	Sterimol/B3: 4.28897
Sterimol/B4: 5.82975	Sterimol/L: 20.4629

Surface and Volume Properties
Accessible surface: 671.849	Positive charged surface: 372.644	Negative charged surface: 299.205	Volume: 357.875
Hydrophobic surface: 554.482	Hydrophilic surface: 117.367

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.