MMsINC Database Search


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MMsINC code: MMs01979042

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O=C1c2c(n3c(C=C(C=C3)C)c2C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H15NO4/c1-3-25-20(24)15-14-10-11(2)8-9-21(14)17-16(15)18(22)12-6-4-5-7-13(12)19(17)23/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4932 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.4682	SlogP: 3.3278	Reactive groups: 0

Topological Properties
Globularity: 0.0381714	Sterimol/B1: 2.10078	Sterimol/B2: 2.41375	Sterimol/B3: 4.75929
Sterimol/B4: 10.4983	Sterimol/L: 14.7357

Surface and Volume Properties
Accessible surface: 565.734	Positive charged surface: 304.609	Negative charged surface: 261.125	Volume: 310.25
Hydrophobic surface: 442.161	Hydrophilic surface: 123.573

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.