MMsINC Database Search


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MMsINC code: MMs00608620

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

o1c2c(c(C(OCC)=O)c1-c1ccccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H14O5/c1-2-25-21(24)16-15-17(22)13-10-6-7-11-14(13)18(23)20(15)26-19(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8849 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.74069	SlogP: 3.8987	Reactive groups: 0

Topological Properties
Globularity: 0.0297453	Sterimol/B1: 2.13857	Sterimol/B2: 2.368	Sterimol/B3: 4.71095
Sterimol/B4: 9.81707	Sterimol/L: 16.2057

Surface and Volume Properties
Accessible surface: 575.931	Positive charged surface: 310.101	Negative charged surface: 265.83	Volume: 317.375
Hydrophobic surface: 445.195	Hydrophilic surface: 130.736

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.