MMsINC Database Search


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MMsINC code: MMs02270508

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

Oc1c2c(ccc1)C(c1c(C2=O)c(O)ccc1)C(=O)CCC(OCC)=O

InChI:

InChI=1/C20H18O6/c1-2-26-16(24)10-9-15(23)17-11-5-3-7-13(21)18(11)20(25)19-12(17)6-4-8-14(19)22/h3-8,17,21-22H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3208 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.59635	SlogP: 2.6865	Reactive groups: 1

Topological Properties
Globularity: 0.0647758	Sterimol/B1: 2.67906	Sterimol/B2: 4.32918	Sterimol/B3: 5.53652
Sterimol/B4: 6.77894	Sterimol/L: 17.168

Surface and Volume Properties
Accessible surface: 600.027	Positive charged surface: 376.074	Negative charged surface: 223.952	Volume: 322.625
Hydrophobic surface: 407.912	Hydrophilic surface: 192.115

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.