MMsINC Database Search


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MMsINC code: MMs02300271

Type: Neutral
Formula: C₂₄H₂₂O₅

SMILES:

O1C(=C\C(=C/c2cc(OC)c(OC(=O)C)cc2)\C1=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C24H22O5/c1-15(25)28-21-10-7-16(12-23(21)27-2)11-20-14-22(29-24(20)26)19-9-8-17-5-3-4-6-18(17)13-19/h7-14H,3-6H2,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.435 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -7.37048	SlogP: 4.48054	Reactive groups: 0

Topological Properties
Globularity: 0.0230201	Sterimol/B1: 2.29355	Sterimol/B2: 3.36127	Sterimol/B3: 3.39608
Sterimol/B4: 10.4386	Sterimol/L: 19.0273

Surface and Volume Properties
Accessible surface: 678.474	Positive charged surface: 434.844	Negative charged surface: 243.63	Volume: 374.25
Hydrophobic surface: 570.837	Hydrophilic surface: 107.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.