MMsINC Database Search


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MMsINC code: MMs03304810

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

Oc1c2c(cc(O)c1)C(=O)c1c(c(cc(O)c1)CCCCC)C2=O

InChI:

InChI=1/C19H18O5/c1-2-3-4-5-10-6-11(20)7-13-16(10)19(24)17-14(18(13)23)8-12(21)9-15(17)22/h6-9,20-22H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4563 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.33395	SlogP: 3.31147	Reactive groups: 0

Topological Properties
Globularity: 0.0539803	Sterimol/B1: 2.68851	Sterimol/B2: 3.33644	Sterimol/B3: 3.58557
Sterimol/B4: 8.94897	Sterimol/L: 15.5786

Surface and Volume Properties
Accessible surface: 562.71	Positive charged surface: 372.558	Negative charged surface: 190.153	Volume: 303.625
Hydrophobic surface: 349.481	Hydrophilic surface: 213.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.