MMsINC Database Search


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MMsINC code: MMs03273675

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

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

InChI:

InChI=1/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2281 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.33395	SlogP: 3.16737	Reactive groups: 0

Topological Properties
Globularity: 0.0632218	Sterimol/B1: 2.10254	Sterimol/B2: 2.7516	Sterimol/B3: 4.4347
Sterimol/B4: 8.79108	Sterimol/L: 14.9776

Surface and Volume Properties
Accessible surface: 549.327	Positive charged surface: 353.499	Negative charged surface: 195.828	Volume: 303.75
Hydrophobic surface: 319.758	Hydrophilic surface: 229.569

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.