MMsINC Database Search


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MMsINC code: MMs00698683

Type: Neutral
Formula: C₂₁H₁₃NO₃

SMILES:

O1c2c(cccc2)C(N2c3c(cccc3)C(=O)C2=O)c2c1cccc2

InChI:

InChI=1/C21H13NO3/c23-20-13-7-1-4-10-16(13)22(21(20)24)19-14-8-2-5-11-17(14)25-18-12-6-3-9-15(18)19/h1-12,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1273 kcal/mol

Physical Properties
Molecular Weight: 327.339 g/mol	logS: -6.01948	SlogP: 4.2067	Reactive groups: 0

Topological Properties
Globularity: 0.206512	Sterimol/B1: 2.42988	Sterimol/B2: 2.93476	Sterimol/B3: 6.03544
Sterimol/B4: 9.60956	Sterimol/L: 13.0585

Surface and Volume Properties
Accessible surface: 529.091	Positive charged surface: 265.832	Negative charged surface: 263.259	Volume: 300.5
Hydrophobic surface: 454.738	Hydrophilic surface: 74.353

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.