MMsINC Database Search


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MMsINC code: MMs02906409

Type: Neutral
Formula: C₂₇H₃₀O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C27H30O4/c1-3-5-19-30-25-17-11-21(20-26(25)29-4-2)12-18-27(28)31-24-15-13-23(14-16-24)22-9-7-6-8-10-22/h6-11,13-17,20H,3-5,12,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.121 kcal/mol

Physical Properties
Molecular Weight: 418.533 g/mol	logS: -7.34088	SlogP: 6.46937	Reactive groups: 0

Topological Properties
Globularity: 0.0130208	Sterimol/B1: 2.42505	Sterimol/B2: 2.77397	Sterimol/B3: 3.51616
Sterimol/B4: 9.05259	Sterimol/L: 25.852

Surface and Volume Properties
Accessible surface: 802.752	Positive charged surface: 509.735	Negative charged surface: 283.552	Volume: 433.5
Hydrophobic surface: 715.416	Hydrophilic surface: 87.336

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.