MMsINC Database Search


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MMsINC code: MMs02507339

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

o1c2c(c3c1c(ccc3)CCC(O)=O)cccc2CCC(O)=O

InChI:

InChI=1/C18H16O5/c19-15(20)9-7-11-3-1-5-13-14-6-2-4-12(8-10-16(21)22)18(14)23-17(11)13/h1-6H,7-10H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5904 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.50247	SlogP: 3.62034	Reactive groups: 0

Topological Properties
Globularity: 0.0936063	Sterimol/B1: 2.80559	Sterimol/B2: 2.86418	Sterimol/B3: 4.20966
Sterimol/B4: 8.65182	Sterimol/L: 11.6627

Surface and Volume Properties
Accessible surface: 556.637	Positive charged surface: 320.795	Negative charged surface: 224.985	Volume: 287.5
Hydrophobic surface: 357.766	Hydrophilic surface: 198.871

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02507340
NCID-ZINC05848889