MMsINC Database Search


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MMsINC code: MMs00276528

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(CCN1c2c(cccc2)C(=O)C1=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO3/c22-19-17-7-3-4-8-18(17)21(20(19)23)11-12-24-16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7673 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.65733	SlogP: 3.4481	Reactive groups: 0

Topological Properties
Globularity: 0.105971	Sterimol/B1: 3.12092	Sterimol/B2: 4.26346	Sterimol/B3: 5.23704
Sterimol/B4: 5.5613	Sterimol/L: 16.1415

Surface and Volume Properties
Accessible surface: 562.883	Positive charged surface: 299.401	Negative charged surface: 252.41	Volume: 302.5
Hydrophobic surface: 476.483	Hydrophilic surface: 86.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.