MMsINC Database Search


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MMsINC code: MMs00595110

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O1C(OC(=O)C(=Cc2c3c([nH]c2)cccc3)C1=O)(C)c1ccccc1

InChI:

InChI=1/C20H15NO4/c1-20(14-7-3-2-4-8-14)24-18(22)16(19(23)25-20)11-13-12-21-17-10-6-5-9-15(13)17/h2-12,21H,1H3/b16-11-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0178 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.28	SlogP: 3.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0441274	Sterimol/B1: 2.15845	Sterimol/B2: 3.90243	Sterimol/B3: 5.14011
Sterimol/B4: 5.45251	Sterimol/L: 17.8495

Surface and Volume Properties
Accessible surface: 565.234	Positive charged surface: 280.207	Negative charged surface: 279.835	Volume: 308.125
Hydrophobic surface: 429.67	Hydrophilic surface: 135.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.