MMsINC Database Search


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MMsINC code: MMs01324757

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C20H15NO3/c22-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)24-20(23)17-12-7-13-21-14-17/h1-14,19H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5056 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.37562	SlogP: 3.9581	Reactive groups: 0

Topological Properties
Globularity: 0.135613	Sterimol/B1: 2.53918	Sterimol/B2: 3.32597	Sterimol/B3: 4.2223
Sterimol/B4: 8.20207	Sterimol/L: 16.2102

Surface and Volume Properties
Accessible surface: 566.293	Positive charged surface: 322.844	Negative charged surface: 243.449	Volume: 307.375
Hydrophobic surface: 493.528	Hydrophilic surface: 72.765

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.