MMsINC Database Search


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MMsINC code: MMs03076343

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

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

InChI:

InChI=1/C18H16O5/c1-2-3-4-9-5-10(19)6-12-15(9)18(23)16-13(17(12)22)7-11(20)8-14(16)21/h5-8,19-21H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4964 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.81873	SlogP: 2.92137	Reactive groups: 0

Topological Properties
Globularity: 0.0634712	Sterimol/B1: 2.14781	Sterimol/B2: 2.47651	Sterimol/B3: 4.14983
Sterimol/B4: 8.89309	Sterimol/L: 14.4547

Surface and Volume Properties
Accessible surface: 531.929	Positive charged surface: 345.239	Negative charged surface: 186.69	Volume: 285.25
Hydrophobic surface: 318.812	Hydrophilic surface: 213.117

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.