MMsINC Database Search


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MMsINC code: MMs01511737

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1c2c(ccc(OC(=O)c3c(noc3C)-c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H15NO5/c1-12-10-18(23)26-17-11-15(8-9-16(12)17)25-21(24)19-13(2)27-22-20(19)14-6-4-3-5-7-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.53 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -6.57038	SlogP: 4.19152	Reactive groups: 0

Topological Properties
Globularity: 0.0239508	Sterimol/B1: 2.92956	Sterimol/B2: 3.06267	Sterimol/B3: 5.70734
Sterimol/B4: 6.80415	Sterimol/L: 15.5238

Surface and Volume Properties
Accessible surface: 595.088	Positive charged surface: 281.83	Negative charged surface: 313.258	Volume: 329.5
Hydrophobic surface: 469.479	Hydrophilic surface: 125.609

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.