MMsINC Database Search


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MMsINC code: MMs03409946

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1C2CC(OC2C2=C(C1CCC)C(=O)c1c(cccc1O)C2=O)=O

InChI:

InChI=1/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9891 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.0812	SlogP: 1.9508	Reactive groups: 1

Topological Properties
Globularity: 0.0892045	Sterimol/B1: 2.18412	Sterimol/B2: 3.06212	Sterimol/B3: 4.32758
Sterimol/B4: 8.58993	Sterimol/L: 14.0496

Surface and Volume Properties
Accessible surface: 516.792	Positive charged surface: 321.267	Negative charged surface: 195.525	Volume: 287.125
Hydrophobic surface: 325.924	Hydrophilic surface: 190.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.