MMsINC Database Search


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MMsINC code: MMs01941998

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1c2cc(OCC(=O)Nc3ccc(OC)cc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C22H17NO5/c1-26-15-8-6-14(7-9-15)23-21(24)13-27-16-10-11-18-17-4-2-3-5-19(17)22(25)28-20(18)12-16/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.44 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.78875	SlogP: 3.9123	Reactive groups: 0

Topological Properties
Globularity: 0.00960114	Sterimol/B1: 2.68351	Sterimol/B2: 3.31433	Sterimol/B3: 4.14123
Sterimol/B4: 4.64491	Sterimol/L: 22.8305

Surface and Volume Properties
Accessible surface: 638.298	Positive charged surface: 374.794	Negative charged surface: 251.821	Volume: 344.75
Hydrophobic surface: 511.298	Hydrophilic surface: 127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.