MMsINC Database Search


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MMsINC code: MMs01780372

Type: Neutral
Formula: C₂₇H₃₂O₄

SMILES:

O1c2cc(OCc3ccc(OC)cc3)c(cc2C2=C(CCCC2)C1=O)CCCCCC

InChI:

InChI=1/C27H32O4/c1-3-4-5-6-9-20-16-24-22-10-7-8-11-23(22)27(28)31-26(24)17-25(20)30-18-19-12-14-21(29-2)15-13-19/h12-17H,3-11,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1887 kcal/mol

Physical Properties
Molecular Weight: 420.549 g/mol	logS: -8.65198	SlogP: 6.90997	Reactive groups: 0

Topological Properties
Globularity: 0.050082	Sterimol/B1: 2.24919	Sterimol/B2: 2.40055	Sterimol/B3: 4.76435
Sterimol/B4: 11.1009	Sterimol/L: 20.2455

Surface and Volume Properties
Accessible surface: 767.819	Positive charged surface: 551.001	Negative charged surface: 216.818	Volume: 429.375
Hydrophobic surface: 671.405	Hydrophilic surface: 96.414

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: 1

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Ions/Tautomers related molecules: no related molecules available.