MMsINC Database Search


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MMsINC code: MMs02443104

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CCCC(OC)=O

InChI:

InChI=1/C19H16O6/c1-25-14(21)8-4-5-10-9-13(20)15-16(17(10)22)19(24)12-7-3-2-6-11(12)18(15)23/h2-3,6-7,9,20,22H,4-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.949 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -3.68799	SlogP: 2.36887	Reactive groups: 1

Topological Properties
Globularity: 0.0490028	Sterimol/B1: 2.35915	Sterimol/B2: 3.29868	Sterimol/B3: 4.95529
Sterimol/B4: 6.61584	Sterimol/L: 18.7968

Surface and Volume Properties
Accessible surface: 575.271	Positive charged surface: 372.727	Negative charged surface: 202.544	Volume: 308
Hydrophobic surface: 397.899	Hydrophilic surface: 177.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.