MMsINC Database Search


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MMsINC code: MMs01340615

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

Oc1ccccc1C(=O)N(Cc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C21H17NO4/c23-19-13-7-5-11-17(19)20(24)22(14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)21(25)26/h1-13,23H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.17 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -4.62423	SlogP: 4.2038	Reactive groups: 0

Topological Properties
Globularity: 0.263769	Sterimol/B1: 4.05926	Sterimol/B2: 4.55011	Sterimol/B3: 4.96934
Sterimol/B4: 5.93846	Sterimol/L: 13.6962

Surface and Volume Properties
Accessible surface: 536.481	Positive charged surface: 319.437	Negative charged surface: 217.044	Volume: 326.75
Hydrophobic surface: 434.205	Hydrophilic surface: 102.276

Pharmacophoric Properties
Hydrogen bond donors: 3	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.