MMsINC Database Search


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MMsINC code: MMs01751999

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O1C(=O)C(=Cc2c3c(n(c2)C)cccc3)C(OC1c1ccccc1)=O

InChI:

InChI=1/C20H15NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16-18(22)24-20(25-19(16)23)13-7-3-2-4-8-13/h2-12,20H,1H3/b16-11-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2745 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.67157	SlogP: 3.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0339471	Sterimol/B1: 1.969	Sterimol/B2: 3.28882	Sterimol/B3: 3.70631
Sterimol/B4: 8.25695	Sterimol/L: 17.8419

Surface and Volume Properties
Accessible surface: 571.502	Positive charged surface: 305.845	Negative charged surface: 260.474	Volume: 308.875
Hydrophobic surface: 471.123	Hydrophilic surface: 100.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.