MMsINC Database Search


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MMsINC code: MMs00138523

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO3/c22-19(18-12-14-7-2-4-10-16(14)20(23)24-18)21-17-11-5-8-13-6-1-3-9-15(13)17/h1-11,18H,12H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.841 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.82479	SlogP: 3.55997	Reactive groups: 0

Topological Properties
Globularity: 0.0569031	Sterimol/B1: 2.95642	Sterimol/B2: 3.75603	Sterimol/B3: 3.99372
Sterimol/B4: 6.71591	Sterimol/L: 16.9797

Surface and Volume Properties
Accessible surface: 543.202	Positive charged surface: 282.498	Negative charged surface: 250.348	Volume: 299.625
Hydrophobic surface: 455.532	Hydrophilic surface: 87.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.