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MMsINC code: MMs01737208

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H16O5/c1-2-12-10-17(20)24-16-11-14(8-9-15(12)16)23-18(19(21)22)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6702 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.43074	SlogP: 3.6992	Reactive groups: 0

Topological Properties
Globularity: 0.0621046	Sterimol/B1: 2.70688	Sterimol/B2: 3.59886	Sterimol/B3: 4.10194
Sterimol/B4: 6.83036	Sterimol/L: 16.3862

Surface and Volume Properties
Accessible surface: 562.196	Positive charged surface: 308.852	Negative charged surface: 253.344	Volume: 299.5
Hydrophobic surface: 393.614	Hydrophilic surface: 168.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01737209
IBS-ZINC00487751