MMsINC Database Search


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MMsINC code: MMs02421485

Type: Neutral
Formula: C₂₁H₁₁NO₄

SMILES:

o1c2cc(O)c3c(c2nc1-c1ccccc1)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C21H11NO4/c23-14-10-15-18(22-21(26-15)11-6-2-1-3-7-11)17-16(14)19(24)12-8-4-5-9-13(12)20(17)25/h1-10,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8844 kcal/mol

Physical Properties
Molecular Weight: 341.322 g/mol	logS: -6.83872	SlogP: 3.9758	Reactive groups: 0

Topological Properties
Globularity: 0.00358955	Sterimol/B1: 2.33521	Sterimol/B2: 2.44	Sterimol/B3: 3.81526
Sterimol/B4: 6.85971	Sterimol/L: 17.2374

Surface and Volume Properties
Accessible surface: 552.71	Positive charged surface: 301.835	Negative charged surface: 250.875	Volume: 304.375
Hydrophobic surface: 415.368	Hydrophilic surface: 137.342

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.