MMsINC Database Search


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MMsINC code: MMs02140271

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2c(N(C(=O)c3ccccc3)C1c1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C21H15NO4/c23-20(14-6-2-1-3-7-14)22-16-8-4-5-9-17(16)26-21(22)15-10-11-18-19(12-15)25-13-24-18/h1-12,21H,13H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.313 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -5.05183	SlogP: 4.2488	Reactive groups: 0

Topological Properties
Globularity: 0.132431	Sterimol/B1: 2.93857	Sterimol/B2: 3.0584	Sterimol/B3: 4.93491
Sterimol/B4: 8.53231	Sterimol/L: 14.5422

Surface and Volume Properties
Accessible surface: 541.934	Positive charged surface: 312.65	Negative charged surface: 229.284	Volume: 311.125
Hydrophobic surface: 447.328	Hydrophilic surface: 94.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.