MMsINC Database Search


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MMsINC code: MMs00136111

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O1c2c(ccc(N3C(=O)C(CC3=O)Cc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H17NO4/c1-13-9-20(24)26-18-12-16(7-8-17(13)18)22-19(23)11-15(21(22)25)10-14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7279 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.20142	SlogP: 3.13107	Reactive groups: 0

Topological Properties
Globularity: 0.0938677	Sterimol/B1: 2.53789	Sterimol/B2: 3.73756	Sterimol/B3: 6.18803
Sterimol/B4: 6.71858	Sterimol/L: 16.475

Surface and Volume Properties
Accessible surface: 583.528	Positive charged surface: 321.114	Negative charged surface: 262.414	Volume: 323.875
Hydrophobic surface: 460.381	Hydrophilic surface: 123.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.