MMsINC Database Search


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MMsINC code: MMs01658501

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H15NO4/c25-21-11-15(22-16-6-2-1-5-14(16)9-10-20(22)28-21)13-27-23(26)18-12-24-19-8-4-3-7-17(18)19/h1-12,24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.262 kcal/mol

Physical Properties
Molecular Weight: 369.376 g/mol	logS: -7.12444	SlogP: 4.4805	Reactive groups: 0

Topological Properties
Globularity: 0.0138761	Sterimol/B1: 2.48187	Sterimol/B2: 2.81142	Sterimol/B3: 2.86935
Sterimol/B4: 9.3754	Sterimol/L: 17.7448

Surface and Volume Properties
Accessible surface: 605.753	Positive charged surface: 298.835	Negative charged surface: 291.746	Volume: 338.375
Hydrophobic surface: 455.537	Hydrophilic surface: 150.216

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.